ArticleAnalytical chemistry2017
Mass Spectral Feature List Optimizer (MS-FLO): A Tool To Minimize False Positive Peak Reports in Untargeted Liquid Chromatography-Mass Spectroscopy (LC-MS) Data Processing.
Article in Analytical chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 100 papers, 1 of them a synthesis that pooled it.
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Who cites it
100 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Evaluating LC-HRMS metabolomics data processing software using FAIR principles for research software.Metabolomics : Official journal of the Metabolomic Society · 2023Pooled it
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- Exploring cardiometabolic markers in adverse pregnancy outcomes: insights from the GROWell study.Research square · 2026Article
- Untargeted Metabolomics Profiling of a PFAS-Exposed Flemish Population.Metabolites · 2026Article
- Untargeted metabolomics and lipidomics to study autophagy induction in mouse embryonic fibroblasts.Analytical and bioanalytical chemistry · 2026Article
- Metabolomics Data Processing Using the Asari Toolkit.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Distinct CSF lipidomic profiles are associated with five proteomic subtypes in patients with Alzheimer's disease.Molecular neurodegeneration advances · 2026Article
- Review
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- Metabolomic and lipidomic atlas of human hair across its length.Communications biology · 2025Article
- A guide to reverse metabolomics-a framework for big data discovery strategy.Nature protocols · 2025Review
- Heightened innate immunity may trigger chronic inflammation, fatigue and post-exertional malaise in ME/CFS.npj metabolic health and disease · 2025Article
- Unveiling the root-rhizosphere environment of perennial wheat: a metabolomic perspective.BMC plant biology · 2025Article
- Novel XAD-LC/MS-FBMN-IMS Strategy for ScreeningAnalytical chemistry · 2025Article
- Lipidomic signatures linked to gut microbiota alterations in children and adolescents with type 2 diabetes mellitus and metabolic syndrome.Scientific reports · 2025Article
- Metabolic Profiling Reveals Potential Prognostic Biomarkers for SFTS: Insights into Disease Severity and Clinical Outcomes.Metabolites · 2025Article
- Biarylacetamides: a novel class of late-stage autophagy inhibitors.Autophagy reports · 2025Article
- Integrated analysis of metabolome, lipidome, and gut microbiome reveals the immunomodulation of Astragali radix in healthy human subjects.Chinese medicine · 2024Article
40 more citing papers are in PubMed but not listed here.
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7 authors.
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Abstract
Untargeted metabolomics by liquid chromatography-mass spectrometry generates data-rich chromatograms in the form of m/z-retention time features. Managing such datasets is a bottleneck. Many popular data processing tools, including XCMS-online and MZmine2, yield numerous false-positive peak detections. Flagging and removing such false peaks manually is a time-consuming task and prone to human error. We present a web application, Mass Spectral Feature List Optimizer (MS-FLO), to improve the quality of feature lists after initial processing to expedite the process of data curation. The tool utilizes retention time alignments, accurate mass tolerances, Pearson's correlation analysis, and peak height similarity to identify ion adducts, duplicate peak reports, and isotopic features of the main monoisotopic metabolites. Removing such erroneous peaks reduces the overall number of metabolites in data reports and improves the quality of subsequent statistical investigations. To demonstrate the effectiveness of MS-FLO, we processed 28 biological studies and uploaded raw and results data to the Metabolomics Workbench website ( www.metabolomicsworkbench.org ), encompassing 1481 chromatograms produced by two different data processing programs used in-house (MZmine2 and later MS-DIAL). Post-processing of datasets with MS-FLO yielded a 7.8% automated reduction of total peak features and flagged an additional 7.9% of features, per dataset, for review by the user. When manually curated, 87% of these additional flagged features were verified false positives. MS-FLO is an open source web application that is freely available for use at http://msflo.fiehnlab.ucdavis.edu .
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