ArticleMetabolites2019
Creating a Reliable Mass Spectral-Retention Time Library for All Ion Fragmentation-Based Metabolomics.
Article in Metabolites, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- ToxBase: A Multidimensional ToxCast Reference Database for High-Throughput Human Exposome Analysis.Environmental science & technology · 2026Article
- Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach.Analytical and bioanalytical chemistry · 2023Article
- IDSL.CSA: Composite Spectra Analysis for Chemical Annotation of Untargeted Metabolomics Datasets.Analytical chemistry · 2023Article
- Combination of Structure Databases, In Silico Fragmentation, and MS/MS Libraries for Untargeted Screening of Non-Volatile Migrants from Recycled High-Density Polyethylene Milk Bottles.Analytical chemistry · 2023Article
- MetaPro: a web-based metabolomics application for LC-MS data batch inspection and library curation.Metabolomics : Official journal of the Metabolomic Society · 2023Article
- IDSL.CSA: Composite Spectra Analysis for Chemical Annotation of Untargeted Metabolomics Datasets.bioRxiv : the preprint server for biology · 2023Article
- Early Differentiation Signatures in Human Induced Pluripotent Stem Cells Determined by Non-Targeted Metabolomics Analysis.Metabolites · 2023Article
- The critical role that spectral libraries play in capturing the metabolomics community knowledge.Metabolomics : Official journal of the Metabolomic Society · 2022Review
- Recent advances in proteomics and metabolomics in plants.Molecular horticulture · 2022Review
- IDSL.IPA Characterizes the Organic Chemical Space in Untargeted LC/HRMS Data Sets.Journal of proteome research · 2022Article
- Serum Metabolomic and Lipidomic Profiling Reveals Novel Biomarkers of Efficacy for Benfotiamine in Alzheimer's Disease.International journal of molecular sciences · 2021Article
- Recent advances in NMR-based metabolomics of alcoholic beverages.Food chemistry. Molecular sciences · 2021Review
- Untargeted LC-MS Metabolomics for the Analysis of Micro-scaled Extracellular Metabolites from Hepatocytes.Analytical sciences : the international journal of the Japan Society for Analytical Chemistry · 2021Article
- High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology.Analytical chemistry · 2021Article
- Article
- Comparative Evaluation of Data Dependent and Data Independent Acquisition Workflows Implemented on an Orbitrap Fusion for Untargeted Metabolomics.Metabolites · 2020Article
- Software tools, databases and resources in metabolomics: updates from 2018 to 2019.Metabolomics : Official journal of the Metabolomic Society · 2020Review
Corrections and comments
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Accurate metabolite identification remains one of the primary challenges in a metabolomics study. A reliable chemical spectral library increases the confidence in annotation, and the availability of raw and annotated data in public databases facilitates the transfer of Liquid chromatography coupled to mass spectrometry (LC-MS) methods across laboratories. Here, we illustrate how the combination of MS2 spectra, accurate mass, and retention time can improve the confidence of annotation and provide techniques to create a reliable library for all ion fragmentation (AIF) data with a focus on the characterization of the retention time. The resulting spectral library incorporates information on adducts and in-source fragmentation in AIF data, while noise peaks are effectively minimized through multiple deconvolution processes. We also report the development of the Mass Spectral LIbrary MAnager (MS-LIMA) tool to accelerate library sharing and transfer across laboratories. This library construction strategy improves the confidence in annotation for AIF data in LC-MS-based metabolomics and will facilitate the sharing of retention time and mass spectral data in the metabolomics community.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.