ArticleMetabolomics : Official journal of the Metabolomic Society2017
Multivariate strategy for the sample selection and integration of multi-batch data in metabolomics.
Article in Metabolomics : Official journal of the Metabolomic Society, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Significant Changes in Metabolic Profiles after Intervention with Selenium and Coenzyme Q10 in an Elderly Population.Biomolecules · 2019Trial
- Metabolic interactions between bacterial co-isolates from catheter-associated urinary tract infections.Scientific reports · 2026Article
- Chemical exposomics in biobanked plasma samples and associations with breast cancer risk factors.Journal of exposure science & environmental epidemiology · 2025Article
- Exploring the Chemical Complexity and Sources of Airborne Fine Particulate Matter in East Asia by Nontarget Analysis and Multivariate Modeling.Environmental science & technology · 2025Article
- Longitudinal Exposomics in a Multiomic Wellness Cohort Reveals Distinctive and Dynamic Environmental Chemical Mixtures in Blood.Environmental science & technology · 2024Article
- Nontarget Analysis of Polluted Surface Waters in Bangladesh Using Open Science Workflows.Environmental science & technology · 2023Article
- Dried Blood Spot (DBS) Methodology Study for Biomarker Discovery in Lysosomal Storage Disease (LSD).Metabolites · 2021Article
- Metabolomic and lipidomic assessment of the metabolic syndrome in Dutch middle-aged individuals reveals novel biological signatures separating health and disease.Metabolomics : Official journal of the Metabolomic Society · 2019Article
- Comparison of data science workflows for root cause analysis of bioprocesses.Bioprocess and biosystems engineering · 2019Article
- Kynurenine pathway is altered in patients with SLE and associated with severe fatigue.Lupus science & medicine · 2018Article
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8 authors.
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Abstract
introductionAvailability of large cohorts of samples with related metadata provides scientists with extensive material for studies. At the same time, recent development of modern high-throughput 'omics' technologies, including metabolomics, has resulted in the potential for analysis of large sample sizes. Representative subset selection becomes critical for selection of samples from bigger cohorts and their division into analytical batches. This especially holds true when relative quantification of compound levels is used.
objectivesWe present a multivariate strategy for representative sample selection and integration of results from multi-batch experiments in metabolomics.
methodsMultivariate characterization was applied for design of experiment based sample selection and subsequent subdivision into four analytical batches which were analyzed on different days by metabolomics profiling using gas-chromatography time-of-flight mass spectrometry (GC-TOF-MS). For each batch OPLS-DA
resultsA combined, representative metabolic profile describing differences between systemic lupus erythematosus (SLE) patients and controls was obtained and used for elucidation of metabolic pathways that could be disturbed in SLE.
conclusionDesign of experiment based representative sample selection ensured diversity and minimized bias that could be introduced at this step. Combined metabolic profile enabled unified analysis and interpretation.
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