Using MZMine to export integrated peaklist

Jeremy Koelmel

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Jan 14, 2022, 9:46:08 AM1/14/22

to mzmine...@googlegroups.com, Paul Stelben, Pollitt, Krystal

I am using MZMine as part of a lipidomics and PFAS workflow software set (innovativeomics.com). I would love to export the integrated peaks so that I can load them into our GUI interface from MZMine.

For example:

1) I could export the peak list with the x,y coordinates for the EIC and the x,y coordinates for the integration, OR atleast export the x,y coordinated of the EICs (across samples aligned) with the peak height used as a coordinate as well.

Is there any way to do this? I tried all export options in 2.26, .msp, .mgf, .mpl, .mzTab... I'll now try with the latest version. In the end I will need a csv with one column being retention time, one column being intensity, one column being feature number, one column being sample, for the EIC, and then the same for the integration... But I can write code as long as I can get this basic information out in any form...

Thanks!

Robin Schmid

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Jan 14, 2022, 11:17:26 AM1/14/22

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Hey Jeremy,

Best you open an issue on the mzmine 3 GitHub with a feature request.

MZmine 3 has mztab-m and we can export all information to a CSV. This format may contain all information available in the feature table.

Best regards,

Robin

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SteffenHeu

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Feb 1, 2022, 10:59:39 AM2/1/22

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Hey Jeremy,

a two-way interoperability for MZmine and your workflows would be nice. If you're interested, feel free to contact us.