Convert HP ChemStation 3D MSD data to ASCII?

[Pham Tuan Hai]

Dear all,

I am new to the list and do not know if the problem has been voiced an answered
before. If yes, pls point me to the right direction.

I am looking for a way to convert the entire HP Chemstation MSD data file into
ASCII format. It can be a macro or an independent program. I have found in the
ChemStation itself only a feature to convert either selected chromatogram or
spectrum to an ASCII file. Does anyone have experience with the same problem?

Thanks a lot for your help,
Dr. Pham Tuan Hai
Unilever Research Vlaardingen
Central Analytical Sciences / A4471
Postbox 114
3130 AC Vlaardingen
The Netherlands
Tel: 0031-10-460 55 46
Fax: 0031-10-460 56 71

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[Pham Tuan Hai]

Oh, I have but did not find the right answer. Maybe somebody else has done it.
Thanks anyway.
Hai

--- stms <cmi...@acme.gatech.edu> wrote:
} Try the archived questions/answers at the sci.techniques.mass-spec website
} at <http://www.chemistry.gatech.edu/stms> under archives-by-topic in the
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} Thanks,
} Sarah Shealy
} backup moderator for sci.techniques.mass-spec

[David Sparkman]

There is a program from ChemSW that will do this. http://www.chemsw.com. The
program is called GC GCMS File Translator. There are two versions. You
probably can get by with the cheaper one. There is also a program available
from Palisade software, http://www.palisade.com, for a lot more money. This
is called Mass Transit.

The subject line of your message makes me think that you believe that both
MS and chromatographic data are stored in a GC/MS or LC/MS data file. This
is incorrect. The data stored are mass spectral data of m/z value and
intensity pairs for each spectrum acquired. Chromatograms are reconstructed
from these mass spectral data either by summing all the intensities with in
each mass spectrum and plotting this summed intensity as a function of the
spectrum number, which is also a function of time (the reconstructed total
ion current chromatogram -- RTICC) or by plotting the intensities of one are
more ions with in each mass spectrum as a function of time (the mass
chromatogram -- or RIC on the ChemStation).

Regards;

David

--
O. David Sparkman
Consultant-At-Large
o...@compuserve.com
"Pham Tuan Hai" <PhamT...@rocketmail.com> wrote in message
news:9lbljl$tp$1...@news-int.gatech.edu...

[Joerg Hau]

On Tue, 14 Aug 2001 05:02:03 -0700 (PDT), Pham Tuan Hai wrote:

} I am looking for a way to convert the entire HP Chemstation MSD data file into
} ASCII format. It can be a macro or an independent program.

I don't know what you want to do with these ASCII data, and I don't
know in which form you need them, so I have to guess ... but three
possibilities come to mind:

(1) Export dataset as netCDF file, then use 'MSGraph' (available at
http://www.mysunrise.ch/users/joerg.hau/sci/msgraph/). This program can
export mass spectra, chromatograms or a complete run (!) as ASCII
data. However, it's limited to integer mass processing.

(2) Export dataset as netCDF file (as above), then use a home-made
program to access the netCDF data directly. 'cdf2msg' is available at
the same URL as above (with source code) and will require only a few
modifications to do what you need.

(3) ... and of course you could [have someone] write a macro that writes
them out spectrum-by-spectrum, but that's programming-at-large again.

HTH,

-- Joerg

------------------------------------------------------------
joerg.hau(at)swissonline.ch * Lausanne, Switzerland
http://www.diax.ch/users/joerg.hau/
"All standard disclaimers apply".