Python and chemistry
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14 July 2008
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I've been doing a lot of gas chromatography tests lately (tetrachloride carbon decomposition in pulse dielectric barrier discharge) and the chromatograph (HP) makes CH1 or CDF (ANDI/netCDF Mass Spectrometry Data Interchange format) files. And for CDFs in python we have pycdf. Here is a mass chart generator:
from pycdf import *
from Numeric import *
from os import listdir
from pylab import *
cdfs = listdir('cdf/')
for i in cdfs:
nc = CDF('cdf/' + i)
varnames = nc.variables().keys()
v = nc.var(varnames[14])[:]
v = v[0:2000]
ylabel('signal')
xlabel('time (ns)')
title('chromatograph ' + i)
plot(v)
savefig('smiec/' + i + '.png')
clf()
print 'Making chart for: ' + i
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