monoisotopic mass determination and charge state assignment of a full MS1 spectrum
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3.1 years ago
pisiposo84 ▴ 50

Does anyone know a tool (better and R package) that can do monoisotopic mass extraction and charge state assignment of the entire raw MS1 spectrum?

From a given MS1 spectrum I would like to retrieve the following info: -monoisotopic m/z of all detected peptides -intensity of the monoisotopic masses -isotope envelope of each monoisotopic mass (i.e. m/z and intensity) -charge state

Most of the available tools (like msconvert) only work on the precursors selected for fragmentation, not for all the m/z reported in the MS1 spectrum. Also, MALDIquant::monoisotopicPeaks only return the monoisotopic m/z and its intensity, but not charge state nor isotope envelope information.

MS mass spectrometry proteomics R • 949 views
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Have you found some tools for the charge detection in the MS1 spectrum now?

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2.4 years ago
Woa ★ 2.9k

Can you manage with python? If so, this one looks good and I guess its actively developed:

https://mobiusklein.github.io/ms_deisotope/docs/_build/html/

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