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Is there a tool which allows to generate simulated chromatogramms and spectra and export it into a mzML file? There is e.g. psims which allows to write mzML on a low level. However I was not able to find a high level tool which allows to define chromatogram shapes via a e.g. a GUI.

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  • $\begingroup$ What is the purpose to generate fake chromatograms and spectra? $\endgroup$ – M. Farooq Jun 17 at 13:55
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    $\begingroup$ It's about testing if the library I'm using is not manipulating the data by mistake. I'm using pyopenms which uses OpenMS under the hood. I could not find tests for the lib yet. $\endgroup$ – thinwybk Jun 17 at 14:02
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    $\begingroup$ OK, I found the tests: github.com/OpenMS/OpenMS/tree/develop/src/tests I'm trusting the devs that they are doing their job properly :) $\endgroup$ – thinwybk Jun 17 at 14:03
  • $\begingroup$ Sorry, I do not know that programming stuff but you can "make" chromatograms yourself in MATLAB by summing up several Gaussians as a function of time. Also add some random noise. Note that the peak width increases linearly with time. You can also explore PeakFit as GUI for chromaatographic peak analysis. $\endgroup$ – M. Farooq Jun 17 at 14:40
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    $\begingroup$ Instead of using the word "fake" use the word simulated. Fake has a negative connotation and there are tons fake papers out there. $\endgroup$ – M. Farooq Jun 17 at 14:42

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