Current controlled vocabularies are insufficient to uniquely map molecular entities to mass spectrometry signal.

Publisher: BioMed Central Country of Publication: England NLM ID: 100965194 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1471-2105 (Electronic) Linking ISSN: 14712105 NLM ISO Abbreviation: BMC Bioinformatics Subsets: MEDLINE

Original Publication: [London] : BioMed Central, 2000-

Electronic Data Processing* ; Programming Languages* ; Vocabulary, Controlled*; Mass Spectrometry/*methods ; Peptides/*analysis ; Proteomics/*methods; Humans ; Natural Language Processing ; Reproducibility of Results

Background: The comparison of analyte mass spectrometry precursor (MS1) signal is central to many proteomic (and other -omic) workflows. Standard vocabularies for mass spectrometry exist and provide good coverage for most experimental applications yet are insufficient for concise and unambiguous description of data concepts spanning the range of signal provenance from a molecular perspective (e.g. from charged peptides down to fine isotopes). Without a standard unambiguous nomenclature, literature searches, algorithm reproducibility and algorithm evaluation for MS-omics data processing are nearly impossible.
Results: We show how terms from current official ontologies are too vague or ambiguous to explicitly map molecular entities to MS signals and we illustrate the inconsistency and ambiguity of current colloquially used terms. We also propose a set of terms for MS1 signal that uniquely, succinctly and intuitively describe data concepts spanning the range of signal provenance from full molecule downs to fine isotopes. We suggest that additional community discussion of these terms should precede any further standardization efforts. We propose a novel nomenclature that spans the range of the required granularity to describe MS data processing from the perspective of the molecular provenance of the MS signal.
Conclusions: The proposed nomenclature provides a chain of succinct and unique terms spanning the signal created by a charged molecule down through each of its constituent subsignals. We suggest that additional community discussion of these terms should precede any further standardization efforts.

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0 (Peptides)

Date Created: 20150509 Date Completed: 20151013 Latest Revision: 20181202

20221213

PMC4423578

10.1186/1471-2105-16-S7-S2

25952148