ArticleMetabolomics : Official journal of the Metabolomic Society2016
Comprehensive Optimization of LC-MS Metabolomics Methods Using Design of Experiments (COLMeD).
Article in Metabolomics : Official journal of the Metabolomic Society, 2016. 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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17 citing papers in PubMed.
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- Differential Impact In Vivo of Pf4-ΔCre-Mediated and Gp1ba-ΔCre-Mediated Depletion of Cyclooxygenase-1 in Platelets in Mice.Arteriosclerosis, thrombosis, and vascular biology · 2024Article
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- MYC disrupts transcriptional and metabolic circadian oscillations in cancer and promotes enhanced biosynthesis.bioRxiv : the preprint server for biology · 2023Article
- MYC disrupts transcriptional and metabolic circadian oscillations in cancer and promotes enhanced biosynthesis.PLoS genetics · 2023Article
- Chronic sleep loss sensitizes Drosophila melanogaster to nitrogen stress.Current biology : CB · 2023Article
- Rhythmic glucose metabolism regulates the redox circadian clockwork in human red blood cells.Nature communications · 2021Article
- Optimization of metabolite extraction and analytical methods from shrimp intestine for metabolomics profile analysis using LC-HRMS/MS.Metabolomics : Official journal of the Metabolomic Society · 2021Article
- Liquid Chromatography-Mass Spectrometry for Clinical Metabolomics: An Overview.Advances in experimental medicine and biology · 2021Article
- Circadian and Sleep Metabolomics Across Species.Journal of molecular biology · 2020Review
- Targeting glutamine metabolism slows soft tissue sarcoma growth.Nature communications · 2020Article
- A large-scale analysis of targeted metabolomics data from heterogeneous biological samples provides insights into metabolite dynamics.Metabolomics : Official journal of the Metabolomic Society · 2019Article
- Circadian- and Light-driven Metabolic Rhythms in Drosophila melanogaster.Journal of biological rhythms · 2018Article
- Extraction and Analysis of Pan-metabolome Polar Metabolites by Ultra Performance Liquid Chromatography-Tandem Mass Spectrometry (UPLC-MS/MS).Bio-protocol · 2018Article
- Clock Regulation of Metabolites Reveals Coupling between Transcription and Metabolism.Cell metabolism · 2017Article
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2 authors.
Funding
Abstract
introductionBoth reverse-phase and HILIC chemistries are deployed for liquid-chromatography mass spectrometry (LC-MS) metabolomics analyses, however HILIC methods lag behind reverse-phase methods in reproducibility and versatility. Comprehensive metabolomics analysis is additionally complicated by the physiochemical diversity of metabolites and array of tunable analytical parameters.
objectiveOur aim was to rationally and efficiently design complementary HILIC-based polar metabolomics methods on multiple instruments using Design of Experiments (DoE).
methodsWe iteratively tuned LC and MS conditions on ion-switching triple quadrupole (QqQ) and quadrupole-time-of-flight (qTOF) mass spectrometers through multiple rounds of a workflow we term COLMeD (Comprehensive optimization of LC-MS metabolomics methods using design of experiments). Multivariate statistical analysis guided our decision process in the method optimizations.
resultsLC-MS/MS tuning for the QqQ method on serum metabolites yielded a median response increase of 161.5% (p<0.0001) over initial conditions with a 13.3% increase in metabolite coverage. The COLMeD output was benchmarked against two widely used polar metabolomics methods, demonstrating total ion current increases of 105.8% and 57.3%, with median metabolite response increases of 106.1% and 10.3% (p<0.0001 and p<0.05 respectively). For our optimized qTOF method, 22 solvent systems were compared on a standard mix of physiochemically diverse metabolites, followed by COLMeD optimization, yielding a median 29.8% response increase (p<0.0001) over initial conditions.
conclusionsThe COLMeD process elucidated response tradeoffs, facilitating improved chromatography and MS response without compromising separation of isobars. COLMeD is efficient, requiring no more than 20 injections in a given DoE round, and flexible, capable of class-specific optimization as demonstrated through acylcarnitine optimization within the QqQ method.
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