ArticleAnalytical chemistry2016
Defining and Detecting Complex Peak Relationships in Mass Spectral Data: The Mz.unity Algorithm.
Article in Analytical chemistry, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 48 papers, 1 of them a synthesis that pooled it.
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Who cites it
48 citing papers in PubMed, 1 synthesis or guideline pooled it.
- A metabolomic signature of the APOE2 allele.GeroScience · 2023Pooled it
- Acute aerobic exercise reveals that FAHFAs distinguish the metabolomes of overweight and normal-weight runners.JCI insight · 2022Trial
- IMFrag: A Tool to Recognize In-Source Fragmentation in Ion Mobility-Enabled Data-Independent Acquisition Workflows.Analytical chemistry · 2026Article
- Assessing the metabolomics "dark matter" by a detectable khipu model.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Decoding cancer across scales with metabolomics.Nature reviews. Cancer · 2026Review
- CellMate─A Deep Learning-Assisted Single-Cell Data Processing Platform.Analytical chemistry · 2026Article
- The undiscovered natural product potential of Actinomycetes.The Journal of antibiotics · 2026Article
- Metabolomics Data Processing Using the Asari Toolkit.Methods in molecular biology (Clifton, N.J.) · 2026Article
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- Improving the Detection of Analyte Degeneracies in Untargeted Liquid Chromatography-Tandem Mass Spectrometry Data.Analytical chemistry · 2025Article
- The role of lipids in the effect of APOE2 on cognitive function: a causal mediation analysis.European journal of epidemiology · 2025Article
- Metabolic rewiring of isoniazid sensitivity inProceedings of the National Academy of Sciences of the United States of America · 2025Article
- STING Agonist-Loaded Physalis Mottle Virus-like Particles as a Potent Prophylactic for Metastatic Melanoma.ACS applied materials & interfaces · 2025Article
- Combining Stable Isotope Labeling and Candidate Substrate-Product Pair Networks Reveals Lignan, Oligolignol, and Chicoric Acid Biosynthesis in Flax Seedlings (Plants (Basel, Switzerland) · 2025Article
- Article
- Annotation of Metabolites in Stable Isotope Tracing Untargeted Metabolomics via Khipu-web.Journal of the American Society for Mass Spectrometry · 2024Article
- Metabolite signatures of chronological age, aging, survival, and longevity.Cell reports · 2024Article
- Considerations for Method Development and Method Translation in Capillary Liquid Chromatography: A Tutorial.Journal of chromatography open · 2024Article
- QT-GWAS: A novel method for unveiling biosynthetic loci affecting qualitative metabolic traits.Molecular plant · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Analysis of a single analyte by mass spectrometry can result in the detection of more than 100 degenerate peaks. These degenerate peaks complicate spectral interpretation and are challenging to annotate. In mass spectrometry-based metabolomics, this degeneracy leads to inflated false discovery rates, data sets containing an order of magnitude more features than analytes, and an inefficient use of resources during data analysis. Although software has been introduced to annotate spectral degeneracy, current approaches are unable to represent several important classes of peak relationships. These include heterodimers and higher complex adducts, distal fragments, relationships between peaks in different polarities, and complex adducts between features and background peaks. Here we outline sources of peak degeneracy in mass spectra that are not annotated by current approaches and introduce a software package called mz.unity to detect these relationships in accurate mass data. Using mz.unity, we find that data sets contain many more complex relationships than we anticipated. Examples include the adduct of glutamate and nicotinamide adenine dinucleotide (NAD), fragments of NAD detected in the same or opposite polarities, and the adduct of glutamate and a background peak. Further, the complex relationships we identify show that several assumptions commonly made when interpreting mass spectral degeneracy do not hold in general. These contributions provide new tools and insight to aid in the annotation of complex spectral relationships and provide a foundation for improved data set identification. Mz.unity is an R package and is freely available at https://github.com/nathaniel-mahieu/mz.unity as well as our laboratory Web site http://pattilab.wustl.edu/software/ .
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Registered trials
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