Created
February 1, 2018 04:17
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Nicolet's spa format parser of Fourier Transform infrared spectroscopy (FTIR) data
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from collections import namedtuple | |
from itertools import count | |
from struct import unpack | |
import numpy as np | |
SpaData = namedtuple('SpaData', 'title, wavenumbers, intensities') | |
def spa(file): | |
with open(file, 'rb') as spa: | |
r = spa.read() | |
def _flag_pos(start, flag): | |
_flag = 0 | |
for i in count(start, 2): | |
_flag = unpack('<H', r[i:i + 2])[0] | |
if _flag == flag: | |
return i + 2 | |
title = r[30:255].strip(b'\x00').decode('utf8') | |
points = unpack('i', r[564:568])[0] | |
f_max, f_min = unpack('ff', r[576:584]) | |
# The Wavenumber values are assumed to be linearly spaced between | |
# the Min and Max values. The array needs to be flipped | |
# around to get the order lined up with the absorbance data | |
wavenumbers = np.flip(np.linspace(f_min, f_max, points), 0) | |
# The starting byte location of the absorbance data is stored in the header. | |
# It immediately follows a flag value of 3: | |
i = _flag_pos(288, 3) | |
absor_pos = unpack('H', r[i:i + 2])[0] | |
intensities = np.fromstring(r[absor_pos:absor_pos + points * 4], dtype=np.float32) | |
# i = _flag_pos(288, 4) | |
# comment_pos = unpack('<H', r[i:i + 2]) | |
#print(comment_pos) | |
return SpaData(title, wavenumbers, intensities) |
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