Journal article
The Power of Many: An Ensemble Approach to Spectral Similarity
Journal of the American Society for Mass Spectrometry, Vol.36(10), pp.2164-2170
10/01/2025
DOI: 10.1021/jasms.5c00176
PMID: 40911348
Abstract
Quantifying the similarity between two mass spectra-a known reference mass spectrum and an unidentified sample mass spectrum-is at the heart of compound identification workflows in gas chromatography-mass spectrometry (GC-MS). The reference spectrum most like the sample is assigned as its identification (provided some quantitative similarity threshold is met, e.g., 80%) and thus accurately measuring similarity is essential. Significant research has gone toward developing metrics for this purpose, each of which has attempted to improve upon existing methods by incorporating GC-MS-specific information (e.g., peak ratios or retention times) or adopting various statistical and algorithmic frameworks. While this active development has led to a plethora of similarity metrics with demonstrated value across different contexts, the unfortunate consequence has been confusion surrounding which metric should be used as a global standard. No such metric is currently accepted as the standard method because different metrics have demonstrated optimal performance in different contexts. In this work, we propose an ensemble approach to spectral similarity scoring that combines the collective information from across existing similarity metrics to form an improved, globally representative similarity metric as a step toward establishing a global standard method. The resulting ensemble metrics are evaluated on over 88,000 spectra of varying complexity and demonstrate improved abilities to accurately rank the correct reference spectrum as the top-matching candidate for a sample relative to the rankings generated by individual similarity scores.
Details
- Title: Subtitle
- The Power of Many: An Ensemble Approach to Spectral Similarity
- Creators
- Javier E. Flores - Pacific Northwest National LaboratoryDavid J. Degnan - Pacific Northwest National LaboratoryYuri E. Corilo - Environmental Molecular Sciences LaboratoryChaevien S. Clendinen - Environmental Molecular Sciences LaboratoryLisa M. Bramer - Pacific Northwest National Laboratory
- Resource Type
- Journal article
- Publication Details
- Journal of the American Society for Mass Spectrometry, Vol.36(10), pp.2164-2170
- DOI
- 10.1021/jasms.5c00176
- PMID
- 40911348
- NLM abbreviation
- J Am Soc Mass Spectrom
- ISSN
- 1044-0305
- eISSN
- 1879-1123
- Publisher
- Amer Chemical Soc
- Number of pages
- 7
- Grant note
- PNNL Laboratory Directed Research and Development program DE-AC05-76RL01830 / Battelle Memorial Institute M/q Initiative at Pacific Northwest National Laboratory (PNNL)
- Language
- English
- Date published
- 10/01/2025
- Academic Unit
- Biostatistics
- Record Identifier
- 9985112968802771
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