I hate them. Apart from being the Mac equivalent of spectrometers (if you try to do anything remotely creative you'll have a bad day. Point and click works well, most of the time), they aren't able to output data in any reasonable format.
At least not the way I'd define 'reasonable' i.e. simple x-y ascii data file and/or JCAMP-DX and/or even .csv. The default output is a binary .a2r file.
The only ascii-type format is a proprietary GRAMS ASP ascii file, for which I haven't been able to get the formal specs. Using google it seems as if the German arm of agilent did publish it, but when clicking on the links I'm told the file no longer exists, and google cache isn't playing ball.
Anyway. Luckily the format seems pretty simple.
Here are the first ten lines of an .asp file;
* The first line is the number of acquired data points1798 4000.41016197344 650.579285428114 1 128 4 98.4862110783457 98.4183476284596 98.4587565715995 98.5660576694946
* The second line is the highest reciprocal wavelength in cm-1.
* The third line is the lowest reciprocal wavelength in cm_1.
* I don't know what the fourth and fifth lines signify. It could be dynamic resolution in the Y axis.
* The sixth line is the native resolution, i.e. 4 cm-1/data point. However, the data seems to be zero-filled, i.e. it seems the resolution is really ca 1.86 cm-1/pt.
Knowing the above, we can write a simple python script, which we'll call asp2asc, which will allow us to generate files suitable for gnuplot.
Example usage:
./asp2asc -i data.asp -o data.dat
asp2asc:
#!/usr/bin/python
#converts GRAMS ascii (asp) output from an CARY 630 FT-ATR-IR to a two-column ascii dat file
import sys
def getvars(arguments):
exit=0
ver=0.1
try:
if "-o" in arguments:
theoutput=arguments[arguments.index('-o')+1]
print 'Output: %s.'%theoutput
elif "--output" in arguments:
theoutput=arguments[arguments.index('--output')+1]
print 'Output: %s.'%theoutput
else:
print ''
print 'Error -- no output file defined.'
print ''
arguments="--help"
except:
arguments="--help"
try:
if "-i" in arguments:
theinput=arguments[arguments.index('-i')+1]
print 'Input: %s.'%theinput
elif "--input" in arguments:
theinput=arguments[arguments.index('--input')+1]
print 'Input: %s.'%theinput
else:
print ''
print 'Error -- no input file defined.'
print ''
arguments="--help"
except:
arguments="--help"
try:
if ("-h" in arguments) or ("--help" in arguments):
print " "
print "\t\tThis is asp2asc, a tool for generating converting"
print "\t\tGRAMS ASP ascii files to two-column ascii files"
print "\t\tThis is version",ver
print "\tUsage:"
print "\t-h\t--help \tYou're looking at it."
print "\t-i\t--input \tInput file, e.g. data.asp"
print "\t-o\t--output \tOutput file, e.g. data.dat"
print ""
exit=1
except:
a=1 #do nothing
if exit==1:
sys.exit(0)
print ''
switches={'i':theinput,'o':theoutput}
return switches
def getparams(datafile):
params=[]
n=1
for line in datafile:
try:
params+=[int(line.rstrip('\n'))]
except:
params+=[float(line.rstrip('\n'))]
if n==6:
break
n+=1
return params
def getydata(datafile):
ydata=[]
for line in datafile:
ydata+=[float(line.rstrip('\n'))]
return ydata
def makexdata(xpts,xmax,increment):
n=0
xdata=[]
while n < xpts:
xdata+=[xmax-n*increment]
n+=1
return xdata
def writexydata(outfile,xdata,ydata):
for n in range(0,len(xdata)):
outfile.write(str(xdata[n])+'\t'+str(ydata[n])+'\n')
return 0
if __name__ == "__main__":
arguments=sys.argv[1:len(sys.argv)]
switches=getvars(arguments)
infile=open(switches['i'],'r')
params=getparams(infile)
ydata=getydata(infile) # needs getparams to have parked file reading at the 7th line
infile.close()
xdata=makexdata(params[0],params[1],(params[1]-params[2])/(params[0]-1))
if len(xdata)==len(ydata):
outfile=open(switches['o'],'w')
success=writexydata(outfile,xdata,ydata)
outfile.close()
else:
print 'Something bad happened:'
print 'Number of X data points not equal to number of Y data points'
print 'x pts: %i, y pts: %i'%(len(xdata),len(ydata))
Of course you could do this easily in a spreadsheet too, but I honestly find myself avoiding spreadsheet programmes like the plague ever since I learned how to use sed, gawk, and python.
Also, WHY do they make it so unnecessarily difficult to export your own data?
