matchms - processing and similarity evaluation of mass spectrometry data.
Florian Huber, Stefan Verhoeven, Christiaan Meijer, Hanno Spreeuw, Efraín Manuel Villanueva Castilla, Cunliang Geng, Justin J. J. van der Hooft, Simon Rogers, Adam Belloum, F. Diblen, Jurriaan H. Spaaks
Abstract
Mass spectrometry data is at the heart of numerous applications in the biomedical and life sciences. With growing use of high-throughput techniques, researchers need to analyze larger and more complex datasets. In particular through joint effort in the research community, fragmentation mass spectrometry datasets are growing in size and number. Platforms such as MassBank Without suitable tools, however, exploitation of such datasets remains overly challenging. In particular, large collected datasets contain data acquired using different instruments and measurement conditions, and can further contain a significant fraction of inconsistent, wrongly labeled, or incorrect metadata (annotations).