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Spectral quality overrides software score―A brief tutorial on the analysis of peptide fragmentation data for mass spectrometry laymen
Author(s) -
König Simone
Publication year - 2021
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.4545
Subject(s) - software , fragmentation (computing) , interpretation (philosophy) , computer science , data science , programming language
The Special Feature this month comes from Simone König, Interdisciplinary Center for Clinical Research, Medical Faculty, University of Münster, Germany. Her contribution serves both as a valuable guide to mass spectral interpretation ‐ specifically peptide fragmentation, the basis of bottom‐up proteomics ‐ and as a cautionary note to all omics practitioners. Dr. König uses examples to highlight both the power and the potential pitfalls of automated omics strategies. She discusses what she describes as the potential for over‐interpretation of mass spectral data when the user places undue confidence in the power of automated spectral software interpretation tools. Dr. König's tutorial reiterates an important take‐away message multiple times, in various ways, and illustrates this message by numerous examples. Her message is simple: User beware! Omics methods combine powerful inline separation technologies, high throughput MS/MS spectral generation strategies, and automated data analysis/interpretation software to deliver what can only be described as an avalanche of data. But, without thoughtful consideration of each of the components and intelligent oversight of the whole process, regrettably, errors can abound.