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barronh/geoschem_atombalance.ipynb

Created June 26, 2024 14:17
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geoschem_atombalance.ipynb
{
"nbformat": 4,
"nbformat_minor": 0,
"metadata": {
"colab": {
"provenance": [],
"authorship_tag": "ABX9TyPQ2UmXEUjgm8V7QX5+dzUS",
"include_colab_link": true
},
"kernelspec": {
"name": "python3",
"display_name": "Python 3"
},
"language_info": {
"name": "python"
}
},
"cells": [
{
"cell_type": "markdown",
"metadata": {
"id": "view-in-github",
"colab_type": "text"
},
"source": [
"<a href=\"https://colab.research.google.com/gist/barronh/72ad82b20180409c06bf4617ef61126f/geoschem_atombalance.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
]
},
{
"cell_type": "markdown",
"source": [
"# Quick GEOS-Chem Conservation Check\n",
"\n",
"---\n",
" contributors: Barron H. Henderson; Katherine R. Travis\n",
" last updated: 2024-06-26\n",
"---\n",
"\n",
"Checking for Carbon, Nitrogen and Sulfur based on Formula field from the species_database.yml. Currently, this requires some manual overrides for species without formulas and or places the formula parsing is currently insufficient."
],
"metadata": {
"id": "HPWLL5EWNGp1"
}
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "sYjH8Kmqm-1G",
"outputId": "920fa91e-aac9-4e3e-e3fe-f9e2a5327dd1"
},
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"--2024-06-26 14:06:25-- https://raw.githubusercontent.com/geoschem/geos-chem/14.4.0/KPP/fullchem/fullchem.eqn\n",
"Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 185.199.110.133, 185.199.108.133, 185.199.109.133, ...\n",
"Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|185.199.110.133|:443... connected.\n",
"HTTP request sent, awaiting response... 200 OK\n",
"Length: 164043 (160K) [text/plain]\n",
"Saving to: ‘fullchem.eqn’\n",
"\n",
"\rfullchem.eqn 0%[ ] 0 --.-KB/s \rfullchem.eqn 100%[===================>] 160.20K --.-KB/s in 0.03s \n",
"\n",
"2024-06-26 14:06:25 (4.83 MB/s) - ‘fullchem.eqn’ saved [164043/164043]\n",
"\n",
"--2024-06-26 14:06:25-- https://raw.githubusercontent.com/geoschem/geos-chem/14.4.0/run/shared/species_database.yml\n",
"Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 185.199.108.133, 185.199.109.133, 185.199.110.133, ...\n",
"Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|185.199.108.133|:443... connected.\n",
"HTTP request sent, awaiting response... 200 OK\n",
"Length: 97536 (95K) [text/plain]\n",
"Saving to: ‘species_database.yml’\n",
"\n",
"species_database.ym 100%[===================>] 95.25K --.-KB/s in 0.02s \n",
"\n",
"Last-modified header missing -- time-stamps turned off.\n",
"2024-06-26 14:06:25 (4.04 MB/s) - ‘species_database.yml’ saved [97536/97536]\n",
"\n"
]
}
],
"source": [
"!rm -f fullchem.eqn\n",
"# using v14.4.0\n",
"!wget https://raw.githubusercontent.com/geoschem/geos-chem/14.4.0/KPP/fullchem/fullchem.eqn\n",
"!rm -f species_database.yml\n",
"!wget -N https://raw.githubusercontent.com/geoschem/geos-chem/14.4.0/run/shared/species_database.yml"
]
},
{
"cell_type": "code",
"source": [
"import re\n",
"import yaml\n",
"import pandas as pd"
],
"metadata": {
"id": "RBoMsnm0nvyW"
},
"execution_count": 2,
"outputs": []
},
{
"cell_type": "code",
"source": [
"commentre = re.compile('{.+?}')\n",
"co2re = re.compile('{.+?}')"
],
"metadata": {
"id": "APsNHZk6nxTf"
},
"execution_count": 3,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# Get the Equation block\n",
"eqnstr = open('fullchem.eqn').read().split('#EQUATIONS')[1].strip()"
],
"metadata": {
"id": "CQaK2fK-nJ4_"
},
"execution_count": 4,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# split into lines and skip line comments\n",
"eqns = [l for l in eqnstr.split('\\n') if not l.startswith('//')]"
],
"metadata": {
"id": "jYVrGe2NnTez"
},
"execution_count": 5,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# Drop rate coefficients\n",
"lines = [(eqn.split(':')[0]) for eqn in eqns]"
],
"metadata": {
"id": "TbOpf9WWnWSr"
},
"execution_count": 6,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# Condense multiline reactions to single lines.\n",
"rctprds = []\n",
"for l in lines:\n",
" if '=' in l:\n",
" rctprds.append(l)\n",
" else:\n",
" rctprds[-1] += ' ' + l\n",
"\n",
"rctprds = [rctprd.replace('+', ' + ').replace('=', ' = ') for rctprd in rctprds]\n"
],
"metadata": {
"id": "zvaxUgcnndV1"
},
"execution_count": 7,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# Create math equations from reaction coefficients (1.000CO becomes 1.000 * CO)\n",
"stoicre = re.compile(' (\\d(?:\\.\\d{1,4})?)([A-Z]\\S*)')"
],
"metadata": {
"id": "8kq6Ekvaobqm"
},
"execution_count": 8,
"outputs": []
},
{
"cell_type": "code",
"source": [
"tabulation = pd.DataFrame(dict(reaction=rctprds))"
],
"metadata": {
"id": "If0zbGpHpVnV"
},
"execution_count": 9,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# Translate equations into math equations to check for conservation.\n",
"checks = [(stoicre.sub(r'\\1*\\2', commentre.sub('', rctprd)).replace('=', '- (') + ')').replace(' ', ' ') for rctprd in tabulation['reaction'].values]\n",
"tabulation['check'] = checks"
],
"metadata": {
"id": "CmmkONuZoQdp"
},
"execution_count": 10,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# Calculate Species Formulas from Species Database\n",
"spcdb = yaml.safe_load(open('species_database.yml'))\n",
"spcformula = {spck: spc.get('Formula', 'Z') for spck, spc in spcdb.items()}\n",
"spcformula = {spck if spck else \"NO\": form if form else \"NO\" for spck, form in spcformula.items()}\n",
"spcformula['hv'] = 'Z'"
],
"metadata": {
"id": "b_a4kgUlr3v7"
},
"execution_count": 20,
"outputs": []
},
{
"cell_type": "code",
"source": [
"unknownformulas = [spc for spc, formula in spcformula.items() if formula == 'Z']\n",
"print(f'{len(unknownformulas)} unknown formulas')"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "Bc0aPnAn0u-d",
"outputId": "214f9866-aef3-47dd-d3b7-bf950c3f1a46"
},
"execution_count": 21,
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"109 unknown formulas\n"
]
}
]
},
{
"cell_type": "code",
"source": [
"# Find C in formulas; Cl must be removed\n",
"carbonre = re.compile('C(\\d+)?')\n",
"carbonn = {}\n",
"for spck, form in spcformula.items():\n",
" carbonn[spck] = carbonre.findall(form)\n",
" carbonn[spck] = sum([int(n) if n != '' else 1 for n in carbonn[spck]])\n",
"\n",
"for spck, form in spcformula.items():\n",
" if 'Cl' in form:\n",
" carbonn[spck] -= 1\n",
"\n",
"# Manual overrides values are set here.\n",
"def defn(spcn, **kwds):\n",
" for key, c in kwds.items():\n",
" if key in unknownformulas:\n",
" spcn[key] = c\n",
" elif c != spcn[key]:\n",
" print(f'Not overriding {key}={spcformula[key]}={spcn[key]} with {c}')\n",
"\n",
"defn(\n",
" carbonn,\n",
" ETOO=2,\n",
" C2H2=2,\n",
" hv=0,\n",
" ACET=3,\n",
" HMS=1,\n",
" IONITA=5,\n",
" HONIT=10,\n",
" LNRO2N=10,\n",
" LNRO2H=10,\n",
" MONITA=10,\n",
" INDIOL=10,\n",
" MTPA=10,\n",
" MTPO=10\n",
")\n",
"# fractional carbons not in formula\n",
"carbonn['ALK4'] = 4.5\n",
"carbonn['R4O2'] = 4.5\n",
"carbonn['R4N2'] = 4.5\n",
"carbonn['R4N1'] = 4.5\n",
"carbonn['R4P'] = 4.5\n",
"carbonn['MEK'] = 4 # MEK formula uses R notation, which cannot easily be identified\n",
"carbonn['DMS'] = 2 # simple regex sees (CH3)2 as 1\n",
"\n",
"# Counter species that have formulas should be zero.\n",
"carbonn['AROMRO2'] = 0\n",
"carbonn['XRO2'] = 0\n",
"carbonn['TRO2'] = 0\n",
"carbonn['BRO2'] = 0\n",
"carbonn['LVOC'] = 0\n",
"carbonn['LVOCOA'] = 0"
],
"metadata": {
"id": "xh_rQUr_sKfD"
},
"execution_count": 77,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# Find N in formulas and add it up\n",
"nitrogenre = re.compile('N(\\d+)?')\n",
"nitrogenn = {}\n",
"for spck, form in spcformula.items():\n",
" nitrogenn[spck] = nitrogenre.findall(form)\n",
" nitrogenn[spck] = sum([int(n) if n != '' else 1 for n in nitrogenn[spck]])\n",
"\n",
"# Make manual overwrites\n",
"defn(\n",
" nitrogenn,\n",
" hv=0,\n",
" MONITA=1,\n",
" NIT=1,\n",
" HONIT=1,\n",
" IONITA=1,\n",
" NITs=1,\n",
")"
],
"metadata": {
"id": "KRbOdEhfthHO"
},
"execution_count": 64,
"outputs": []
},
{
"cell_type": "code",
"source": [
"# Find N in formulas and add it up\n",
"sulfurre = re.compile('S(\\d+)?')\n",
"sulfurn = {}\n",
"for spck, form in spcformula.items():\n",
" sulfurn[spck] = sulfurre.findall(form)\n",
" sulfurn[spck] = sum([int(n) if n != '' else 1 for n in sulfurn[spck]])\n",
"\n",
"# Make manual overwrites\n",
"defn(\n",
" sulfurn,\n",
" hv=0,\n",
" SO4s=1,\n",
")"
],
"metadata": {
"id": "GGs7F8gBPHfi"
},
"execution_count": 68,
"outputs": []
},
{
"cell_type": "code",
"source": [
"for ci, row in tabulation.iterrows():\n",
" check = row['check']\n",
" netc = eval(check, None, carbonn)\n",
" tabulation.loc[ci, 'Carbon'] = -round(netc, 6)\n",
" netn = eval(check, None, nitrogenn)\n",
" tabulation.loc[ci, 'Nitrogen'] = -round(netn, 6)\n",
" nets = eval(check, None, sulfurn)\n",
" tabulation.loc[ci, 'Sulfur'] = -round(nets, 6)\n",
""
],
"metadata": {
"id": "vPh5S_g2ovJj"
},
"execution_count": 69,
"outputs": []
},
{
"cell_type": "markdown",
"source": [
"# Report the results\n",
"\n",
"* No records is perfect. Sulfur is the example.\n",
"* Nitrogen is harder, but better than carbon\n",
"* Carbon is the worst"
],
"metadata": {
"id": "9kG2B9tMWCGA"
}
},
{
"cell_type": "code",
"source": [
"def print_detail(reaction_row):\n",
" checkstr = reaction_row['check'].replace('-', '+').replace('(', '').replace(')', '')\n",
" print('='*120)\n",
" print(f'{{{reaction_row.name}}}', reaction_row['reaction'])\n",
" print('-'*120)\n",
" print('Species \\tFormula \\tCarbon\\tNitrog\\tSulfur\\tStoic\\tSxCarb\\tSxNitr\\tSxSulf')\n",
"\n",
" for chnk in checkstr.split('+'):\n",
" if '*' in chnk:\n",
" stoic, spck = chnk.strip().split('*')\n",
" spck = spck.strip()\n",
" stoic = eval(stoic)\n",
" else:\n",
" spck = chnk.strip()\n",
" stoic = 1\n",
" if spck == 'hv':\n",
" continue\n",
"\n",
" print(f'{spck:8s}\\t{spcformula[spck]:30s}\\t{carbonn[spck]:6.3f}\\t{nitrogenn[spck]:.3f}\\t{sulfurn[spck]:.3f}\\t{stoic:6.3f}\\t{stoic * carbonn[spck]:6.3f}\\t{stoic * nitrogenn[spck]:6.3f}\\t{stoic * sulfurn[spck]:6.3f}')\n",
" print('-'*120)\n",
" print(f'{\"Reaction\":8s}\\t{\" \":30s}\\t{\" \":6s}\\t{\" \":6s}\\t{\" \":6s}\\t{\" \":6s}\\t{row[\"Carbon\"]:6.3f}\\t{row[\"Nitrogen\"]:6.3f}\\t{row[\"Sulfur\"]:6.3f}')\n",
" print('='*120)"
],
"metadata": {
"id": "nia5d7DzzAM1"
},
"execution_count": 70,
"outputs": []
},
{
"cell_type": "markdown",
"source": [
"## Sulfur Conservation\n",
"\n",
"Perfect conservation. High five everyone!\n",
"\n"
],
"metadata": {
"id": "oVumqzBfWXWv"
}
},
{
"cell_type": "code",
"source": [
"sproblems = tabulation.query('Sulfur != 0').sort_values('Sulfur')\n",
"print(f'{sproblems.shape[0]} Imbalanced Sulfur Reactions: ')"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "s2ey1nAy0iSD",
"outputId": "47a49f43-e289-4a1c-dbae-0d18256eb75e"
},
"execution_count": 71,
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"0 Imbalanced Sulfur Reactions: \n"
]
}
]
},
{
"cell_type": "code",
"source": [
"for idx, row in sproblems.iterrows():\n",
" if row['Sulfur'] != 0:\n",
" print_detail(row)"
],
"metadata": {
"id": "X_IfQJ7duzjE"
},
"execution_count": 72,
"outputs": []
},
{
"cell_type": "markdown",
"source": [
"## Nitrogen Conservation\n",
"\n",
"There are currently five places we should fix the nitrogen conservation.\n",
"\n",
"* Currently, HONIT represents Higher Order Nitrates. This includes multifunctional species due to multiple carbonyls as well has multiple NO3 groups. Using assumptions about HONIT formula, we can either conserve nitrogen for multi-carbonyl or for multiple NO3 -- but not both.\n",
"* IDN decays to IONITA losing the second nitrate group.\n"
],
"metadata": {
"id": "re5wG1aDWaXQ"
}
},
{
"cell_type": "code",
"source": [
"nproblems = tabulation.query('Nitrogen != 0').sort_values('Nitrogen')\n",
"print(f'{nproblems.shape[0]} Imbalanced Nitrogen Reactions: ')"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "7mJkq8n70kNH",
"outputId": "4d1a2a5a-3703-4d11-9e0b-0028e095b9df"
},
"execution_count": 73,
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"3 Imbalanced Nitrogen Reactions: \n"
]
}
]
},
{
"cell_type": "code",
"source": [
"for idx, row in nproblems.iterrows():\n",
" if row['Nitrogen'] != 0:\n",
" print_detail(row)"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "ZF82HfbEuzro",
"outputId": "14d5c521-969e-4c12-d11a-b844e8993e93"
},
"execution_count": 74,
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"========================================================================================================================\n",
"{359} MONITU + NO3 = HONIT \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MONITU \tC10H17NO4 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"NO3 \tNO3 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"HONIT \tZ \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 0.000\t-1.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{360} MONITS + NO3 = HONIT \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MONITS \tC10H17NO4 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"NO3 \tNO3 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"HONIT \tZ \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 0.000\t-1.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{731} IDN = IONITA \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IDN \tC5H8N2O6 \t 5.000\t2.000\t0.000\t 1.000\t 5.000\t 2.000\t 0.000\n",
"IONITA \tZ \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 0.000\t-1.000\t 0.000\n",
"========================================================================================================================\n"
]
}
]
},
{
"cell_type": "markdown",
"source": [
"## Carbon Conservation\n",
"\n",
"As expected, carbon is a lot more work. Some of the current losses/gains are likely due to needed updates in carbon count above. However, it is also clear that carbon is being lost. In some cases, this might be a choice. One may choose to conserve reactivity over carbon.\n",
"\n",
"### Current Analysis Needs\n",
"\n",
"* Organic Aerosol Chemistry may account for carbon separately from the gas phase.\n",
"* Logical counter species could lead to double counting.\n",
"* Some implicit CO2 creation."
],
"metadata": {
"id": "8Z7PWo6gX43O"
}
},
{
"cell_type": "code",
"source": [
"cproblems = tabulation.query('Carbon != 0').sort_values('Carbon')\n",
"print(f'{cproblems.shape[0]} Imbalanced Carbon Reactions: ')"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "PrLKnHeo0mKv",
"outputId": "cdcf6d88-b73a-4ab0-e83a-60402419272d"
},
"execution_count": 75,
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"95 Imbalanced Carbon Reactions: \n"
]
}
]
},
{
"cell_type": "code",
"source": [
"for idx, row in cproblems.iterrows():\n",
" if row['Carbon'] != 0:\n",
" print_detail(row)"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/"
},
"id": "x7EGVaIfuxQX",
"outputId": "5be49f69-ea75-4ac3-fe52-02a37ea00587"
},
"execution_count": 76,
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"========================================================================================================================\n",
"{340} LIMO2 + MCO3 = 0.500HO2 + 0.500MO2 + 0.192PRPE + 0.385CH2O + 0.308MACR + 0.500RCOOH \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"LIMO2 \tC10H17O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"MCO3 \tCH3C(O)OO \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.500\t 0.000\t 0.000\t 0.000\n",
"MO2 \tCH3O2 \t 1.000\t0.000\t0.000\t 0.500\t 0.500\t 0.000\t 0.000\n",
"PRPE \tC3H6 \t 3.000\t0.000\t0.000\t 0.192\t 0.576\t 0.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.385\t 0.385\t 0.000\t 0.000\n",
"MACR \tCH2=C(CH3)CHO \t 4.000\t0.000\t0.000\t 0.308\t 1.232\t 0.000\t 0.000\n",
"RCOOH \tC2H5C(O)OH \t 3.000\t0.000\t0.000\t 0.500\t 1.500\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-7.807\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{339} LIMO2 + MO2 = HO2 + 0.192PRPE + 1.040CH2O + 0.308MACR + 0.250MOH + 0.250ROH \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"LIMO2 \tC10H17O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"MO2 \tCH3O2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"PRPE \tC3H6 \t 3.000\t0.000\t0.000\t 0.192\t 0.576\t 0.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 1.040\t 1.040\t 0.000\t 0.000\n",
"MACR \tCH2=C(CH3)CHO \t 4.000\t0.000\t0.000\t 0.308\t 1.232\t 0.000\t 0.000\n",
"MOH \tCH3OH \t 1.000\t0.000\t0.000\t 0.250\t 0.250\t 0.000\t 0.000\n",
"ROH \tC3H7OH \t 3.000\t0.000\t0.000\t 0.250\t 0.750\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-7.152\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{840} HONIT + hv = HAC + NO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"HONIT \tZ \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"HAC \tHOCH2C(O)CH3 \t 3.000\t0.000\t0.000\t 1.000\t 3.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-7.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{839} MONITU + hv = RCHO + NO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MONITU \tC10H17NO4 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 1.000\t 3.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-7.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{363} HONIT + OH = NO3 + HAC \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"HONIT \tZ \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"NO3 \tNO3 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"HAC \tHOCH2C(O)CH3 \t 3.000\t0.000\t0.000\t 1.000\t 3.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-7.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{836} PIP + hv = RCHO + OH + HO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"PIP \tC10H18O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 1.000\t 3.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-7.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{342} PIP + OH = 0.490OH + 0.440R4O2 + 0.080RCHO + 0.410MEK \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"PIP \tC10H18O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 0.490\t 0.000\t 0.000\t 0.000\n",
"R4O2 \tC4H9O2 \t 4.500\t0.000\t0.000\t 0.440\t 1.980\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 0.080\t 0.240\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.410\t 1.640\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-6.140\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{341} LIMO2 + NO3 = HO2 + NO2 + 0.385PRPE + 0.385CH2O + 0.615MACR \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"LIMO2 \tC10H17O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"NO3 \tNO3 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"PRPE \tC3H6 \t 3.000\t0.000\t0.000\t 0.385\t 1.155\t 0.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.385\t 0.385\t 0.000\t 0.000\n",
"MACR \tCH2=C(CH3)CHO \t 4.000\t0.000\t0.000\t 0.615\t 2.460\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-6.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{838} MONITS + hv = MEK + NO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MONITS \tC10H17NO4 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-6.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{355} OLND + OLND = NO2 + 0.504CH2O + 1.210RCHO + 0.285MEK + 0.700MONITS + 0.300MONITU \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OLND \tC10H16NO5 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"OLND \tC10H16NO5 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.504\t 0.504\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 1.210\t 3.630\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.285\t 1.140\t 0.000\t 0.000\n",
"MONITS \tC10H17NO4 \t10.000\t1.000\t0.000\t 0.700\t 7.000\t 0.700\t 0.000\n",
"MONITU \tC10H17NO4 \t10.000\t1.000\t0.000\t 0.300\t 3.000\t 0.300\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-4.726\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{325} PIO2 + NO = 0.820HO2 + 0.820NO2 + 0.230CH2O + 0.430RCHO + 0.110ACET + 0.440MEK + 0.070HCOOH + 0.120MONITS + 0.060MONITU \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"PIO2 \tC10H17O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"NO \tNO \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.820\t 0.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 0.820\t 0.000\t 0.820\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.230\t 0.230\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 0.430\t 1.290\t 0.000\t 0.000\n",
"ACET \tCH3C(O)CH3 \t 3.000\t0.000\t0.000\t 0.110\t 0.330\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.440\t 1.760\t 0.000\t 0.000\n",
"HCOOH \tHCOOH \t 1.000\t0.000\t0.000\t 0.070\t 0.070\t 0.000\t 0.000\n",
"MONITS \tC10H17NO4 \t10.000\t1.000\t0.000\t 0.120\t 1.200\t 0.120\t 0.000\n",
"MONITU \tC10H17NO4 \t10.000\t1.000\t0.000\t 0.060\t 0.600\t 0.060\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-4.520\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{352} OLND + NO3 = 2.000NO2 + 0.287CH2O + 1.240RCHO + 0.464MEK \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OLND \tC10H16NO5 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"NO3 \tNO3 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 2.000\t 0.000\t 2.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.287\t 0.287\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 1.240\t 3.720\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.464\t 1.856\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-4.137\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{350} OLND + MCO3 = 0.500MO2 + NO2 + 0.287CH2O + 1.240RCHO + 0.464MEK + 0.500RCOOH \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OLND \tC10H16NO5 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"MCO3 \tCH3C(O)OO \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"MO2 \tCH3O2 \t 1.000\t0.000\t0.000\t 0.500\t 0.500\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.287\t 0.287\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 1.240\t 3.720\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.464\t 1.856\t 0.000\t 0.000\n",
"RCOOH \tC2H5C(O)OH \t 3.000\t0.000\t0.000\t 0.500\t 1.500\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-4.137\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{344} OLND + NO = 2.000NO2 + 0.287CH2O + 1.240RCHO + 0.464MEK \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OLND \tC10H16NO5 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"NO \tNO \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 2.000\t 0.000\t 2.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.287\t 0.287\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 1.240\t 3.720\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.464\t 1.856\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-4.137\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{327} PIO2 + MO2 = HO2 + 0.750CH2O + 0.250MOH + 0.250ROH + 0.750RCHO + 0.750MEK \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"PIO2 \tC10H17O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"MO2 \tCH3O2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.750\t 0.750\t 0.000\t 0.000\n",
"MOH \tCH3OH \t 1.000\t0.000\t0.000\t 0.250\t 0.250\t 0.000\t 0.000\n",
"ROH \tC3H7OH \t 3.000\t0.000\t0.000\t 0.250\t 0.750\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 0.750\t 2.250\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.750\t 3.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-4.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{337} LIMO2 + NO = 0.686HO2 + 0.780NO2 + 0.220MONITU + 0.289PRPE + 0.231CH2O + 0.491RCHO + 0.058HAC + 0.289MEK \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"LIMO2 \tC10H17O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"NO \tNO \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.686\t 0.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 0.780\t 0.000\t 0.780\t 0.000\n",
"MONITU \tC10H17NO4 \t10.000\t1.000\t0.000\t 0.220\t 2.200\t 0.220\t 0.000\n",
"PRPE \tC3H6 \t 3.000\t0.000\t0.000\t 0.289\t 0.867\t 0.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.231\t 0.231\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 0.491\t 1.473\t 0.000\t 0.000\n",
"HAC \tHOCH2C(O)CH3 \t 3.000\t0.000\t0.000\t 0.058\t 0.174\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.289\t 1.156\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-3.899\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{331} MTPO + O3 = 0.850OH + 0.100HO2 + 0.620KO2 + 0.140CO + 0.020H2O2 + 0.650RCHO + 0.530MEK \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MTPO \tZ \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"O3 \tO3 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 0.850\t 0.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.100\t 0.000\t 0.000\t 0.000\n",
"KO2 \tC4H5O3 \t 4.000\t0.000\t0.000\t 0.620\t 2.480\t 0.000\t 0.000\n",
"CO \tCO \t 1.000\t0.000\t0.000\t 0.140\t 0.140\t 0.000\t 0.000\n",
"H2O2 \tH2O2 \t 0.000\t0.000\t0.000\t 0.020\t 0.000\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 0.650\t 1.950\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.530\t 2.120\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-3.310\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{330} MTPA + O3 = 0.850OH + 0.100HO2 + 0.620KO2 + 0.140CO + 0.020H2O2 + 0.650RCHO + 0.530MEK \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MTPA \tZ \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"O3 \tO3 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 0.850\t 0.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.100\t 0.000\t 0.000\t 0.000\n",
"KO2 \tC4H5O3 \t 4.000\t0.000\t0.000\t 0.620\t 2.480\t 0.000\t 0.000\n",
"CO \tCO \t 1.000\t0.000\t0.000\t 0.140\t 0.140\t 0.000\t 0.000\n",
"H2O2 \tH2O2 \t 0.000\t0.000\t0.000\t 0.020\t 0.000\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 0.650\t 1.950\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.530\t 2.120\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-3.310\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{335} LIMO + O3 = 0.850OH + 0.100HO2 + 0.160OTHRO2 + 0.420KO2 + 0.020H2O2 + 0.140CO + 0.460PRPE + 0.040CH2O + 0.790MACR + 0.010HCOOH + 0.070RCOOH \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"LIMO \tC10H16 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"O3 \tO3 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 0.850\t 0.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.100\t 0.000\t 0.000\t 0.000\n",
"OTHRO2 \tCH3CH2OO \t 2.000\t0.000\t0.000\t 0.160\t 0.320\t 0.000\t 0.000\n",
"KO2 \tC4H5O3 \t 4.000\t0.000\t0.000\t 0.420\t 1.680\t 0.000\t 0.000\n",
"H2O2 \tH2O2 \t 0.000\t0.000\t0.000\t 0.020\t 0.000\t 0.000\t 0.000\n",
"CO \tCO \t 1.000\t0.000\t0.000\t 0.140\t 0.140\t 0.000\t 0.000\n",
"PRPE \tC3H6 \t 3.000\t0.000\t0.000\t 0.460\t 1.380\t 0.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.040\t 0.040\t 0.000\t 0.000\n",
"MACR \tCH2=C(CH3)CHO \t 4.000\t0.000\t0.000\t 0.790\t 3.160\t 0.000\t 0.000\n",
"HCOOH \tHCOOH \t 1.000\t0.000\t0.000\t 0.010\t 0.010\t 0.000\t 0.000\n",
"RCOOH \tC2H5C(O)OH \t 3.000\t0.000\t0.000\t 0.070\t 0.210\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-3.060\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{329} PIO2 + NO3 = HO2 + NO2 + RCHO + MEK \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"PIO2 \tC10H17O3 \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"NO3 \tNO3 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 1.000\t 3.000\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-3.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{354} OLNN + OLND = 0.500HO2 + 0.500NO2 + 0.202CH2O + 0.640RCHO + 0.149MEK + 1.050MONITS + 0.450MONITU \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OLNN \tC10H16NO5 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"OLND \tC10H16NO5 \t10.000\t1.000\t0.000\t 1.000\t10.000\t 1.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.500\t 0.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 0.500\t 0.000\t 0.500\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.202\t 0.202\t 0.000\t 0.000\n",
"RCHO \tCH3CH2CHO \t 3.000\t0.000\t0.000\t 0.640\t 1.920\t 0.000\t 0.000\n",
"MEK \tRC(O)R \t 4.000\t0.000\t0.000\t 0.149\t 0.596\t 0.000\t 0.000\n",
"MONITS \tC10H17NO4 \t10.000\t1.000\t0.000\t 1.050\t10.500\t 1.050\t 0.000\n",
"MONITU \tC10H17NO4 \t10.000\t1.000\t0.000\t 0.450\t 4.500\t 0.450\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.282\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{806} HCFC141b + hv = 2.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"HCFC141b\tC(CH3)Cl2F \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{802} CFC113 + hv = 3.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CFC113 \tC2Cl3F3 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 3.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{234} OH + CH3CCl3 = 3.000Cl + H2O \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CH3CCl3 \tCH3CCl3 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 3.000\t 0.000\t 0.000\t 0.000\n",
"H2O \tH2O \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{803} CFC114 + hv = 2.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CFC114 \tC2Cl2F4 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{236} OH + HCFC141b = 2.000Cl + H2O \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HCFC141b\tC(CH3)Cl2F \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"H2O \tH2O \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{237} OH + HCFC142b = Cl + H2O \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HCFC142b\tC(CH3)ClF2 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"H2O \tH2O \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{238} OH + HCFC123 = 2.000Cl + H2O \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HCFC123 \tC2HCl2F3 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"H2O \tH2O \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{807} HCFC142b + hv = Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"HCFC142b\tC(CH3)ClF2 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{805} HCFC123 + hv = 2.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"HCFC123 \tC2HCl2F3 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{798} CH3CCl3 + hv = 3.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH3CCl3 \tCH3CCl3 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 3.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{804} CFC115 + hv = Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CFC115 \tC2ClF5 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{811} H2402 + hv = 2.000Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"H2402 \tC2Br2F4 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-2.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{218} O1D + CFC114 = 0.100O + 0.100CFC114 + 0.950Cl + 0.850ClO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CFC114 \tC2Cl2F4 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.100\t 0.000\t 0.000\t 0.000\n",
"CFC114 \tC2Cl2F4 \t 2.000\t0.000\t0.000\t 0.100\t 0.200\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 0.950\t 0.000\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.850\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.800\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{217} O1D + CFC113 = 0.100O + 0.100CFC113 + 1.900Cl + 0.800ClO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CFC113 \tC2Cl3F3 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.100\t 0.000\t 0.000\t 0.000\n",
"CFC113 \tC2Cl3F3 \t 2.000\t0.000\t0.000\t 0.100\t 0.200\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.900\t 0.000\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.800\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.800\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{219} O1D + CFC115 = 0.140O + 0.140CFC115 + 0.860ClO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CFC115 \tC2ClF5 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.140\t 0.000\t 0.000\t 0.000\n",
"CFC115 \tC2ClF5 \t 2.000\t0.000\t0.000\t 0.140\t 0.280\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.860\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.720\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{216} O1D + HCFC123 = 0.210O + 0.210HCFC123 + 0.790Cl + 0.790ClO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HCFC123 \tC2HCl2F3 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.210\t 0.000\t 0.000\t 0.000\n",
"HCFC123 \tC2HCl2F3 \t 2.000\t0.000\t0.000\t 0.210\t 0.420\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 0.790\t 0.000\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.790\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.580\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{220} O1D + H2402 = 0.250O + 0.250H2402 + 0.750Br + 0.750BrO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"H2402 \tC2Br2F4 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.250\t 0.000\t 0.000\t 0.000\n",
"H2402 \tC2Br2F4 \t 2.000\t0.000\t0.000\t 0.250\t 0.500\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 0.750\t 0.000\t 0.000\t 0.000\n",
"BrO \tBrO \t 0.000\t0.000\t0.000\t 0.750\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.500\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{214} O1D + HCFC141b = 0.310O + 0.310HCFC141b + 0.690ClO + 0.690Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HCFC141b\tC(CH3)Cl2F \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.310\t 0.000\t 0.000\t 0.000\n",
"HCFC141b\tC(CH3)Cl2F \t 2.000\t0.000\t0.000\t 0.310\t 0.620\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.690\t 0.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 0.690\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.380\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{215} O1D + HCFC142b = 0.350O + 0.350HCFC142b + 0.650ClO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HCFC142b\tC(CH3)ClF2 \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.350\t 0.000\t 0.000\t 0.000\n",
"HCFC142b\tC(CH3)ClF2 \t 2.000\t0.000\t0.000\t 0.350\t 0.700\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.650\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.300\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{452} IHN3 + OH = 0.67IEPOXA + 0.33IEPOXB + NO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IHN3 \tC5H9NO4 \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IEPOXA \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.670\t 2.680\t 0.000\t 0.000\n",
"IEPOXB \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.330\t 1.320\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{453} IHN1 + OH = IEPOXD + NO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IHN1 \tC5H9NO4 \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IEPOXD \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{455} IHN4 + OH = IEPOXD + NO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IHN4 \tC5H9NO4 \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IEPOXD \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{450} IHN2 + OH = 0.67IEPOXA + 0.33IEPOXB + NO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IHN2 \tC5H9NO4 \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IEPOXA \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.670\t 2.680\t 0.000\t 0.000\n",
"IEPOXB \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.330\t 1.320\t 0.000\t 0.000\n",
"NO2 \tNO2 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{801} CFC12 + hv = 2.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CFC12 \tCCl2F2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{602} MCT + NO3 = 0.5NPHEN + 0.5HNO3 + 0.3BENZO + 0.2AROMRO2 + 0.3AROMP4 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MCT \tC7H8O2 \t 7.000\t0.000\t0.000\t 1.000\t 7.000\t 0.000\t 0.000\n",
"NO3 \tNO3 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"NPHEN \tC6H5NO3 \t 6.000\t1.000\t0.000\t 0.500\t 3.000\t 0.500\t 0.000\n",
"HNO3 \tHNO3 \t 0.000\t1.000\t0.000\t 0.500\t 0.000\t 0.500\t 0.000\n",
"BENZO \tC6H5O \t 6.000\t0.000\t0.000\t 0.300\t 1.800\t 0.000\t 0.000\n",
"AROMRO2 \tC6H7O3 \t 0.000\t0.000\t0.000\t 0.200\t 0.000\t 0.000\t 0.000\n",
"AROMP4 \tC4H4O2 \t 4.000\t0.000\t0.000\t 0.300\t 1.200\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{799} CCl4 + hv = 4.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CCl4 \tCCl4 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 4.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{600} MCT + OH = 0.3BENZO + 0.7AROMRO2 + 1.05AROMP4 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MCT \tC7H8O2 \t 7.000\t0.000\t0.000\t 1.000\t 7.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"BENZO \tC6H5O \t 6.000\t0.000\t0.000\t 0.300\t 1.800\t 0.000\t 0.000\n",
"AROMRO2 \tC6H7O3 \t 0.000\t0.000\t0.000\t 0.700\t 0.000\t 0.000\t 0.000\n",
"AROMP4 \tC4H4O2 \t 4.000\t0.000\t0.000\t 1.050\t 4.200\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{601} MCT + O3 = GLYC + HO2 + OH + AROMP4 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MCT \tC7H8O2 \t 7.000\t0.000\t0.000\t 1.000\t 7.000\t 0.000\t 0.000\n",
"O3 \tO3 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"GLYC \tHOCH2CHO \t 2.000\t0.000\t0.000\t 1.000\t 2.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"AROMP4 \tC4H4O2 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{800} CFC11 + hv = 3.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CFC11 \tCCl3F \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 3.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{784} CHBr3 + hv = 3.000Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CHBr3 \tCHBr3 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 3.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{808} HCFC22 + hv = Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"HCFC22 \tCHClF2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{788} CH2Cl2 + hv = 2.000Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH2Cl2 \tCH2Cl2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{810} H1211 + hv = Cl + Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"H1211 \tCBrClF2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{231} OH + CH3Cl = Cl + HO2 + H2O \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CH3Cl \tCH3Cl \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"H2O \tH2O \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{232} OH + CH2Cl2 = 2.000Cl + HO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CH2Cl2 \tCH2Cl2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{233} OH + CHCl3 = 3.000Cl + HO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CHCl3 \tCHCl3 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 3.000\t 0.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{235} OH + HCFC22 = Cl + H2O \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HCFC22 \tCHClF2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"H2O \tH2O \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{809} H1301 + hv = Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"H1301 \tCBrF3 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{823} CH2ICl + hv = I + Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH2ICl \tCH2ICl \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"I \tI \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{785} CH2Br2 + hv = 2.000Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH2Br2 \tCH2Br2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{822} CH2I2 + hv = 2.000I \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH2I2 \tCH2I2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"I \tI \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{172} CH2Br2 + OH = 2.000Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH2Br2 \tCH2Br2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 2.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{407} RIPA + OH = 0.67IEPOXA + 0.33IEPOXB + OH + 0.005LVOC \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"RIPA \tC5H10O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IEPOXA \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.670\t 2.680\t 0.000\t 0.000\n",
"IEPOXB \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.330\t 1.320\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"LVOC \tC5H14O5 \t 0.000\t0.000\t0.000\t 0.005\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{409} RIPB + OH = 0.68IEPOXA + 0.32IEPOXB + OH + 0.005LVOC \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"RIPB \tC5H10O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IEPOXA \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.680\t 2.720\t 0.000\t 0.000\n",
"IEPOXB \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.320\t 1.280\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"LVOC \tC5H14O5 \t 0.000\t0.000\t0.000\t 0.005\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{171} CHBr3 + OH = 3.000Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CHBr3 \tCHBr3 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 3.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{821} CH3I + hv = I \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH3I \tCH3I \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"I \tI \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{173} CH3Br + OH = Br + H2O + HO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH3Br \tCH3Br \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"H2O \tH2O \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{824} CH2IBr + hv = I + Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CH2IBr \tCH2IBr \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"I \tI \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{207} O1D + CH2Br2 = 0.050O + 0.050CH2Br2 + 0.950BrO + 0.950Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CH2Br2 \tCH2Br2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.050\t 0.000\t 0.000\t 0.000\n",
"CH2Br2 \tCH2Br2 \t 1.000\t0.000\t0.000\t 0.050\t 0.050\t 0.000\t 0.000\n",
"BrO \tBrO \t 0.000\t0.000\t0.000\t 0.950\t 0.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 0.950\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.950\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{210} O1D + CFC11 = 0.100O + 0.100CFC11 + 0.900ClO + 1.800Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CFC11 \tCCl3F \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.100\t 0.000\t 0.000\t 0.000\n",
"CFC11 \tCCl3F \t 1.000\t0.000\t0.000\t 0.100\t 0.100\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.900\t 0.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 1.800\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.900\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{211} O1D + CFC12 = 0.140O + 0.140CFC12 + 0.860ClO + 0.860Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CFC12 \tCCl2F2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.140\t 0.000\t 0.000\t 0.000\n",
"CFC12 \tCCl2F2 \t 1.000\t0.000\t0.000\t 0.140\t 0.140\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.860\t 0.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 0.860\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.860\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{204} O1D + CCl4 = 0.210O + 0.210CCl4 + 0.790ClO + 2.370Cl \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CCl4 \tCCl4 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.210\t 0.000\t 0.000\t 0.000\n",
"CCl4 \tCCl4 \t 1.000\t0.000\t0.000\t 0.210\t 0.210\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.790\t 0.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 2.370\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.790\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{148} DMS + OH = 0.750SO2 + 0.250MSA + MO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"DMS \t(CH3)2S \t 2.000\t0.000\t1.000\t 1.000\t 2.000\t 0.000\t 1.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"SO2 \tSO2 \t 0.000\t0.000\t1.000\t 0.750\t 0.000\t 0.000\t 0.750\n",
"MSA \tCH4SO3 \t 1.000\t0.000\t1.000\t 0.250\t 0.250\t 0.000\t 0.250\n",
"MO2 \tCH3O2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.750\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{209} O1D + HCFC22 = 0.250O + 0.250HCFC22 + 0.560ClO + 0.190Cl + 0.050OH \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"HCFC22 \tCHClF2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.250\t 0.000\t 0.000\t 0.000\n",
"HCFC22 \tCHClF2 \t 1.000\t0.000\t0.000\t 0.250\t 0.250\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.560\t 0.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 0.190\t 0.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 0.050\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.750\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{208} O1D + CHBr3 = 0.300O + 0.300CHBr3 + 0.700BrO + 1.400Br \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"CHBr3 \tCHBr3 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.300\t 0.000\t 0.000\t 0.000\n",
"CHBr3 \tCHBr3 \t 1.000\t0.000\t0.000\t 0.300\t 0.300\t 0.000\t 0.000\n",
"BrO \tBrO \t 0.000\t0.000\t0.000\t 0.700\t 0.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 1.400\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.700\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{212} O1D + H1211 = 0.350O + 0.350H1211 + 0.310BrO + 0.310Cl + 0.340Br + 0.340ClO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"H1211 \tCBrClF2 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.350\t 0.000\t 0.000\t 0.000\n",
"H1211 \tCBrClF2 \t 1.000\t0.000\t0.000\t 0.350\t 0.350\t 0.000\t 0.000\n",
"BrO \tBrO \t 0.000\t0.000\t0.000\t 0.310\t 0.000\t 0.000\t 0.000\n",
"Cl \tCl \t 0.000\t0.000\t0.000\t 0.310\t 0.000\t 0.000\t 0.000\n",
"Br \tBr \t 0.000\t0.000\t0.000\t 0.340\t 0.000\t 0.000\t 0.000\n",
"ClO \tClO \t 0.000\t0.000\t0.000\t 0.340\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.650\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{413} RIPD + OH = 0.255IHPOO2 + 0.03IHOO4 + 0.745OH + 0.06HC5A + 0.009HPALD4 + 0.015HPALD2 + 0.042HO2 + 0.018CH2O + 0.054CO + 0.018MGLY + 0.018ATOOH + 0.595IEPOXD + 0.005LVOC \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"RIPD \tC5H10O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IHPOO2 \tC5H11O6 \t 5.000\t0.000\t0.000\t 0.255\t 1.275\t 0.000\t 0.000\n",
"IHOO4 \tC5H9O3 \t 5.000\t0.000\t0.000\t 0.030\t 0.150\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 0.745\t 0.000\t 0.000\t 0.000\n",
"HC5A \tC5H8O2 \t 5.000\t0.000\t0.000\t 0.060\t 0.300\t 0.000\t 0.000\n",
"HPALD4 \tC5H8O3 \t 5.000\t0.000\t0.000\t 0.009\t 0.045\t 0.000\t 0.000\n",
"HPALD2 \tC5H8O3 \t 5.000\t0.000\t0.000\t 0.015\t 0.075\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.042\t 0.000\t 0.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.018\t 0.018\t 0.000\t 0.000\n",
"CO \tCO \t 1.000\t0.000\t0.000\t 0.054\t 0.054\t 0.000\t 0.000\n",
"MGLY \tCH3COCHO \t 3.000\t0.000\t0.000\t 0.018\t 0.054\t 0.000\t 0.000\n",
"ATOOH \tCH3C(O)CH2OOH \t 3.000\t0.000\t0.000\t 0.018\t 0.054\t 0.000\t 0.000\n",
"IEPOXD \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.595\t 2.380\t 0.000\t 0.000\n",
"LVOC \tC5H14O5 \t 0.000\t0.000\t0.000\t 0.005\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.595\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{213} O1D + H1301 = 0.550O + 0.550H1301 + 0.450BrO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"O1D \tO(1D) \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"H1301 \tCBrF3 \t 1.000\t0.000\t0.000\t 1.000\t 1.000\t 0.000\t 0.000\n",
"O \tO(3P) \t 0.000\t0.000\t0.000\t 0.550\t 0.000\t 0.000\t 0.000\n",
"H1301 \tCBrF3 \t 1.000\t0.000\t0.000\t 0.550\t 0.550\t 0.000\t 0.000\n",
"BrO \tBrO \t 0.000\t0.000\t0.000\t 0.450\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.450\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{412} RIPC + OH = 0.595IHPOO1 + 0.03IHOO1 + 0.06HC5A + 0.024HO2 + 0.009HPALD3 + 0.015HPALD1 + 0.405OH + 0.036CO + 0.018CH2O + 0.018MGLY + 0.018HPETHNL + 0.018MCO3 + 0.255IEPOXD + 0.005LVOC \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"RIPC \tC5H10O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IHPOO1 \tC5H11O6 \t 5.000\t0.000\t0.000\t 0.595\t 2.975\t 0.000\t 0.000\n",
"IHOO1 \tC5H9O3 \t 5.000\t0.000\t0.000\t 0.030\t 0.150\t 0.000\t 0.000\n",
"HC5A \tC5H8O2 \t 5.000\t0.000\t0.000\t 0.060\t 0.300\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.024\t 0.000\t 0.000\t 0.000\n",
"HPALD3 \tC5H8O3 \t 5.000\t0.000\t0.000\t 0.009\t 0.045\t 0.000\t 0.000\n",
"HPALD1 \tC5H8O3 \t 5.000\t0.000\t0.000\t 0.015\t 0.075\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 0.405\t 0.000\t 0.000\t 0.000\n",
"CO \tCO \t 1.000\t0.000\t0.000\t 0.036\t 0.036\t 0.000\t 0.000\n",
"CH2O \tCH2O \t 1.000\t0.000\t0.000\t 0.018\t 0.018\t 0.000\t 0.000\n",
"MGLY \tCH3COCHO \t 3.000\t0.000\t0.000\t 0.018\t 0.054\t 0.000\t 0.000\n",
"HPETHNL \tHOOCH2CHO \t 2.000\t0.000\t0.000\t 0.018\t 0.036\t 0.000\t 0.000\n",
"MCO3 \tCH3C(O)OO \t 2.000\t0.000\t0.000\t 0.018\t 0.036\t 0.000\t 0.000\n",
"IEPOXD \tC4H10O3 \t 4.000\t0.000\t0.000\t 0.255\t 1.020\t 0.000\t 0.000\n",
"LVOC \tC5H14O5 \t 0.000\t0.000\t0.000\t 0.005\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t-0.255\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{718} R4N2 = IONITA \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"R4N2 \tRO2NO \t 4.500\t1.000\t0.000\t 1.000\t 4.500\t 1.000\t 0.000\n",
"IONITA \tZ \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 0.500\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{598} CSL + OH = 0.727MCT + 0.727HO2 + 0.2AROMRO2 + 0.073BENZO + 0.44AROMP5 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"CSL \tC7H8O \t 7.000\t0.000\t0.000\t 1.000\t 7.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"MCT \tC7H8O2 \t 7.000\t0.000\t0.000\t 0.727\t 5.089\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.727\t 0.000\t 0.000\t 0.000\n",
"AROMRO2 \tC6H7O3 \t 0.000\t0.000\t0.000\t 0.200\t 0.000\t 0.000\t 0.000\n",
"BENZO \tC6H5O \t 6.000\t0.000\t0.000\t 0.073\t 0.438\t 0.000\t 0.000\n",
"AROMP5 \tC5H6O2 \t 5.000\t0.000\t0.000\t 0.440\t 2.200\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 0.727\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{596} PHEN + OH = 0.06BENZO + 0.06GLYX + 0.18AROMP4 + 0.14AROMRO2 + 0.8MCT + 0.8HO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"PHEN \tC6H6O \t 6.000\t0.000\t0.000\t 1.000\t 6.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"BENZO \tC6H5O \t 6.000\t0.000\t0.000\t 0.060\t 0.360\t 0.000\t 0.000\n",
"GLYX \tCHOCHO \t 2.000\t0.000\t0.000\t 0.060\t 0.120\t 0.000\t 0.000\n",
"AROMP4 \tC4H4O2 \t 4.000\t0.000\t0.000\t 0.180\t 0.720\t 0.000\t 0.000\n",
"AROMRO2 \tC6H7O3 \t 0.000\t0.000\t0.000\t 0.140\t 0.000\t 0.000\t 0.000\n",
"MCT \tC7H8O2 \t 7.000\t0.000\t0.000\t 0.800\t 5.600\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.800\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 0.800\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{426} IEPOXD + OH = 0.75ICHE + 0.75HO2 + 0.25ICHOO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IEPOXD \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"ICHE \tC5H8O3 \t 5.000\t0.000\t0.000\t 0.750\t 3.750\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 0.750\t 0.000\t 0.000\t 0.000\n",
"ICHOO \tC5H9O5 \t 5.000\t0.000\t0.000\t 0.250\t 1.250\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{427} IEPOXA + OH = ICHE + HO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IEPOXA \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"ICHE \tC5H8O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{734} MCRHNB = IONITA \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MCRHNB \tO2NOCH2C(OH)(CH3)CHO \t 4.000\t1.000\t0.000\t 1.000\t 4.000\t 1.000\t 0.000\n",
"IONITA \tZ \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{429} IEPOXB + OH = ICHE + HO2 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IEPOXB \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"ICHE \tC5H8O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"HO2 \tHO2 \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{430} IEPOXB + OH = 0.81IEPOXAOO + 0.19IEPOXBOO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IEPOXB \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IEPOXAOO\tC5H8O5 \t 5.000\t0.000\t0.000\t 0.810\t 4.050\t 0.000\t 0.000\n",
"IEPOXBOO\tC5H9O5 \t 5.000\t0.000\t0.000\t 0.190\t 0.950\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{713} IEPOXA = SOAIE \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IEPOXA \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"SOAIE \tC5H10O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{714} IEPOXB = SOAIE \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IEPOXB \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"SOAIE \tC5H10O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{715} IEPOXD = SOAIE \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IEPOXD \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"SOAIE \tC5H10O3 \t 5.000\t0.000\t0.000\t 1.000\t 5.000\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{717} MVKN = IONITA \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MVKN \tHOCH2CH(ONO2)C(=O)CH3 \t 4.000\t1.000\t0.000\t 1.000\t 4.000\t 1.000\t 0.000\n",
"IONITA \tZ \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{735} MCRHN = IONITA \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"MCRHN \tHOCH2C(ONO2)(CH3)CHO \t 4.000\t1.000\t0.000\t 1.000\t 4.000\t 1.000\t 0.000\n",
"IONITA \tZ \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t 0.000\t 0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{428} IEPOXA + OH = 0.67IEPOXAOO + 0.33IEPOXBOO \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IEPOXA \tC4H10O3 \t 4.000\t0.000\t0.000\t 1.000\t 4.000\t 0.000\t 0.000\n",
"OH \tOH \t 0.000\t0.000\t0.000\t 1.000\t 0.000\t 0.000\t 0.000\n",
"IEPOXAOO\tC5H8O5 \t 5.000\t0.000\t0.000\t 0.670\t 3.350\t 0.000\t 0.000\n",
"IEPOXBOO\tC5H9O5 \t 5.000\t0.000\t0.000\t 0.330\t 1.650\t 0.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 1.000\t-0.000\t-0.000\n",
"========================================================================================================================\n",
"========================================================================================================================\n",
"{361} IONITA = INDIOL + HNO3 \n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Species \tFormula \tCarbon\tNitrog\tSulfur\tStoic\tSxCarb\tSxNitr\tSxSulf\n",
"IONITA \tZ \t 5.000\t1.000\t0.000\t 1.000\t 5.000\t 1.000\t 0.000\n",
"INDIOL \tZ \t10.000\t0.000\t0.000\t 1.000\t10.000\t 0.000\t 0.000\n",
"HNO3 \tHNO3 \t 0.000\t1.000\t0.000\t 1.000\t 0.000\t 1.000\t 0.000\n",
"------------------------------------------------------------------------------------------------------------------------\n",
"Reaction\t \t \t \t \t \t 5.000\t 0.000\t 0.000\n",
"========================================================================================================================\n"
]
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"Note from Kelvin Bates on v14.0.0-rc0\n",
"\n",
"* Fixing the terpenes and the higher order nitrates would be a bigger question, and probably one for an actual research project given the real unknowns in where all that carbon ends up. So I don't think we should adjust those reactions without a broader conversation. This includes reactions 352, 354, 355, 356, 357, 358, 362, 364, 366, 367, 368, 369, 371, 375, 377, 379, 381, 382, 390, 855, 857, 858, 859\n",
"* We've always included reactions of C1-C2 halocarbons just as a source of halogens, not carbon. I'm not even sure exactly what the carbon products of these reactions are meant to be...? Most of them are multiply halogenated such that they could really only make CO or CO2. Do we think it's worth including their hypothetical carbon products, or just keeping them as halogen sources? This includes reactions 187, 188, 189, 226, 228, 229, 233, 234, 241, 252, 253, 254, 255, 803, 804, 807, 817, 818, 828, 829, 830, 840, 841, 842, 843\n",
"* Something's up with the carbon counting in IEPOX, I think, because there's a lot of reactions involving IEPOX that are actually balanced but are showing up as imbalanced here: 434, 436, 439, 440, 453, 454, 455, 456, 457, 477, 479, 480, 482, 732, 733, 734\n",
"* INDIOL is, I believe, meant to represent the diol formed when you hydrolyze an isoprene nitrate, so it should be C5, not C10. That would fix reaction 388, but might mess up other reactions, I guess?\n",
"* A number of reactions, especially RO2 + MCO3 reactions, just need +1 CO2 added to make up the shortfall (or +2 CO2 in the case of MCO3 + MCO3, reaction 140). This includes reactions 124, 125, 141, 144, 145, 146, 148, 155, 156, 337, 344, 376, 513, 514, 566, 587, 622, 796. Also, we need to add 1 CO2 for reactions 143, 147, 149, 152, 355, although this won't fully fix the carbon imbalance in those reactions. And then there's a few reactions that need an uneven amount of CO2 added; +0.099 to reaction 541, +0.099 to reaction 542, +0.98 to reaction 81, +0.98 to reaction 128, +0.3 to reaction 98, +1.98 to reaction 159, +1.26 to reaction 900, +0.3 to reaction 773\n",
"* Reactions 510, 571, 593, and 898 are fixed from the nitrogen section above.\n",
"* A bunch of SOA-forming reactions just weren't designed to be carbon-balancing, but they easily could be with some adjustments:\n",
"731) MGLY = SOAGX should be MGLY = 1.5 SOAGX\n",
"736) MVKN = IONITA should be MVKN = 0.8 IONITA\n",
"741) PYAC = SOAGX should be PYAC = 1.5 SOAGX\n",
"742) HMML = SOAIE should be HMML = 0.8 SOAIE\n",
"753) MCRHNB = IONITA should be MCRHNB = 0.8 IONITA\n",
"754) MCRHN = IONITA should be MCRHN = 0.8 IONITA\n",
"* I think reaction 794, RP + hv, should make an additional MO2; then it will balance\n",
"* We've probably got some revision to the DMS + OH reaction (164) coming soon in the pipeline anyway; we may as well wait for that, I think, but if we want a quick fix in the meantime it'd make sense to add 0.75 CH2O to the products.\n",
"* For the KO2 reactions, it seems like someone left off a fragmenting methyl radical, though I'm surprised that route even happens? But we could balance it by adding 0.85 MO2 to reaction 89 and 0.25 MO2 to reaction 99.\n",
"* some rounding errors in the isoprene chemistry:\n",
"574) remove 0.005 CO2 from products\n",
"547) add 0.1 CO\n",
"887) remove 0.001 MCRENOL from products\n",
"* Not sure what's up with the PRPE + O3 or MEK + hv reactions (114 and 777), I'll look into those\n",
"* I think a lot of the issue with the R4O2 / R4N1 / R4N2 / RCO3 / R4P / etc. reactions is that people don't think of these as carrying precisely 4.5 carbons. I know when I plugged them into the aromatic chemistry, I assumed that R4N1 represented 4 carbons, not 4.5, partly because some of its own reactions only subsequently make 4C of products. So this might be more of an open question, especially if we're going to put in ALK7 as suggested, than a quick fix I can apply here.... this applies to reactions 67, 69, 71, 96, 97, 112, 134, 143, 147, 149, 152, 645, 646, 649, 654, 737, 774, 792, 795\n",
"* Some of the miscounts in the aromatic chemistry are because MCT doesn't actually carry the 7 carbons it represents, but those balance out between the reactions where they're made (623, 625) and where they're lost (627, 628, 629). It was easier to represent it this way rather than have separate mono-, di-, and try-hydroxylated compounds for benzene, toluene, and xylenes. So those reactions are okay.\n",
"* Among the other aromatic reactions, a few are issues with R4N1 accounting, but reaction 615 is a rounding error: we need to remove 0.01 AROMP4."
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