474. MS data, part I: Exporting data as csv from wsearch32, and generating MS assignments using Matt Monroe's molecular weight calculator

NOTE: I've heard rumours about problems with wsearch on Windows 7 Home, and on Windows 8. I've heard reports of it working on Windows 7 Professional. Curiously, it works just fine on linux under wine.

This post is written with two particular students in mind. I could put this in a pdf and email it, but why not share with the wider world since other people may encounter the same issues?

See here for part II: http://verahill.blogspot.com.au/2013/07/480-ms-data-part-ii-plotting-and.html

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1. Exporting data from wsearch32
To install wsearch32 under wine, see here: http://verahill.blogspot.com.au/2013/01/321-wsearch32-in-wine.html

In order to export data from wsearch so that you can plot it in e.g. gnuplot, octave, origin or excel, do the following:

Open a spectrum (chromatogram) and pick a slice, then click on the M/I icon in the bottom right:

 Pick Save As

 And save as e.g. csv (comma separated file)

Done.

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2. Using formula finder in Matthew Monroe's Molecular Weight Calculator
To install the molecular weight calculator in wine, see here: http://verahill.blogspot.com.au/2012/09/matt-monroes-molecular-weight.html

Open the molecular weight calculator and go to edit abbreviations.

 Add an abbreviation for MeO. We'll call it Methx, and it has a charge of -1:

 Methanol:

 Nitrate:

 Hit OK to save the changes.

 Go to formula finder:

We'll be looking for Ga, NO3, MeOH, O, H, MeO. Then click on Formula Finder Options:

 Limit the charge to 1:

 And search:

You can do fancier stuff, e.g. searching directly for the m/z and bound the search to min/max amounts of different elements:

 As shown here: