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Showing posts with label mass spectrometry. Show all posts
Showing posts with label mass spectrometry. Show all posts
31 July 2013

486. MS data, part IV: Making a stacked spectrum plot using gnuplot

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In part 1, I showed you how to export MS data (MS= Mass Spectrometer/ry):  http://verahill.blogspot.com.au/2013/07/474-exporting-data-from-w...
23 July 2013

483. MS data, part III: generating a matrix by combining several spectra, and plotting it in gnuplot

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This post is primarily intended for two particular students. However, the problem it addresses is something that a lot of spectrometrists/sc...
22 July 2013

480. MS data, part II. Plotting and comparing with predicted isotopic enveloped

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NOTE: I've heard rumours about problems with Matt Monroe's calculator on Windows 7 Home, and on Windows 8. I've heard reports o...
16 January 2013

320. Wsearch32 in Wine

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Wsearch32 is a windows program that does what it's supposed to -- open mass spectrometer data files. Because our students use it quite ...
02 October 2012

251. Isotopic pattern and molecular weight calculator in Python for Linux

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UPDATE: I've moved this code to  https://sourceforge.net/projects/pyisocalc/ I'm not answering questions about this code -- it'...
29 September 2012

249. Quick but precise isotopic pattern (isotope envelope) calculator in Octave

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UPDATE: Below is an accurate calculator,  but it is impractically slow for large molecules. A practical AND accurate calculator is found he...
1 comment:
27 September 2012

247. Setting up Openchrom (and using it to open Agilent .D ESI-MS files on Linux)

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I've been using Wsearch ( http://www.wsearch.com.au/wsearch32/wsearch32.htm ) to process agilent chemstation ESI-MS spectra for the past...
1 comment:
26 July 2011

8. Very rudimentary peak-finding

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The following scripts looks through a file with one x column and several y columns, and returns values larger than a certain cutoff. Usage...