matchms - processing and similarity evaluation of mass spectrometry data

Florian Huber, Stefan Verhoeven, Christiaan Meijer, Hanno Spreeuw, Efraín Manuel Villanueva Castilla, Cunliang Geng, J.J.J. van der Hooft, Simon Rogers, Adam Belloum, Faruk Diblen, Jurriaan H. spaaks

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Mass spectrometry data is at the heart of numerous applications in the biomedical and lifesciences. With growing use of high-throughput techniques, researchers need to analyze largerand more complex datasets. In particular through joint effort in the research community,fragmentation mass spectrometry datasets are growing in size and number. Platforms such asMassBank (Horai et al., 2010), GNPS (Wang et al., 2016) or MetaboLights (Haug et al., 2020)serve as an open-access hub for sharing of raw, processed, or annotated fragmentation massspectrometry data. Without suitable tools, however, exploitation of such datasets remainsoverly challenging. In particular, large collected datasets contain data acquired using differentinstruments and measurement conditions, and can further contain a significant fraction ofinconsistent, wrongly labeled, or incorrect metadata (annotations).
Original languageEnglish
Article number2411
Number of pages6
JournalThe Journal of Open Source Software
Volume5
Issue number52
DOIs
Publication statusPublished - 31 Aug 2020

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