ArticleBioinformatics (Oxford, England)2011
Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets.
Article in Bioinformatics (Oxford, England), 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 86 papers.
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Who cites it
86 citing papers in PubMed.
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- Simultaneously discovering the fate and biochemical effects of pharmaceuticals through untargeted metabolomics.Nature communications · 2023Article
- Critical review on data processing algorithms in non-target screening: challenges and opportunities to improve result comparability.Analytical and bioanalytical chemistry · 2023Review
- The Thing Metabolome Repository family (XMRs): comparable untargeted metabolome databases for analyzing sample-specific unknown metabolites.Nucleic acids research · 2023Article
- Recent advances in proteomics and metabolomics in plants.Molecular horticulture · 2022Review
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- Assessing the impact of nitrogen supplementation in oats across multiple growth locations and years with targeted phenotyping and high-resolution metabolite profiling approaches.Food chemistry · 2021Article
- Perturbations in cardiac metabolism in a human model of acute myocardial ischaemia.Metabolomics : Official journal of the Metabolomic Society · 2021Article
- Untargeted metabolomics approach to discriminate mistletoe commercial products.Scientific reports · 2021Article
- TOMATOMET: A metabolome database consists of 7118 accurate mass values detected in mature fruits of 25 tomato cultivars.Plant direct · 2021Article
- Metabolomics for Biomarker Discovery: Key Signatory Metabolic Profiles for the Identification and Discrimination of Oat Cultivars.Metabolites · 2021Article
- Cytoglobin protects cancer cells from apoptosis by regulation of mitochondrial cardiolipin.Scientific reports · 2021Article
- Ultrahigh-Resolution Mass Spectrometry-Based Platform for Plasma Metabolomics Applied to Type 2 Diabetes Research.Journal of proteome research · 2021Article
- Assessment of human plasma and urine sample preparation for reproducible and high-throughput UHPLC-MS clinical metabolic phenotyping.The Analyst · 2020Article
- Lipopolysaccharides trigger synthesis of the allelochemical sorgoleone in cell cultures ofPlant signaling & behavior · 2020Article
26 more citing papers are in PubMed but not listed here.
Corrections and comments
- Erratum issued
Authors and funding
9 authors.
Funding
Abstract
motivationThe study of metabolites (metabolomics) is increasingly being applied to investigate microbial, plant, environmental and mammalian systems. One of the limiting factors is that of chemically identifying metabolites from mass spectrometric signals present in complex datasets.
resultsThree workflows have been developed to allow for the rapid, automated and high-throughput annotation and putative metabolite identification of electrospray LC-MS-derived metabolomic datasets. The collection of workflows are defined as PUTMEDID_LCMS and perform feature annotation, matching of accurate m/z to the accurate mass of neutral molecules and associated molecular formula and matching of the molecular formulae to a reference file of metabolites. The software is independent of the instrument and data pre-processing applied. The number of false positives is reduced by eliminating the inaccurate matching of many artifact, isotope, multiply charged and complex adduct peaks through complex interrogation of experimental data. AVAILABILITY: The workflows, standard operating procedure and further information are publicly available at http://www.mcisb.org/resources/putmedid.html. CONTACT: warwick.dunn@manchester.ac.uk.
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Registered trials
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.