ArticleAnalytica chimica acta2020
Composite score analysis for unsupervised comparison and network visualization of metabolomics data.
Article in Analytica chimica acta, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Assessing Transporter-Mediated Natural Product-Drug Interactions Via In vitro-In Vivo Extrapolation: Clinical Evaluation With a Probe Cocktail.Clinical pharmacology and therapeutics · 2021Trial
- Urinary GC-MS metabolomics reveals pregnancy-associated metabolic reprogramming and biomarkers in buffaloes.BMC veterinary research · 2026Article
- L-Phenylalanine is a metabolic checkpoint of human Th2 cells.Cell reports. Medicine · 2025Article
- Multi-Omics Decoding of Potential Microbial-Genetic Synergy Underlying Polysaccharide and Glycosidic Polymer Biosynthesis in Two Cultivars ofMetabolites · 2025Article
- A gut response: Application of human enteroid monolayers to probe the mechanism of the goldenseal-mediated inhibition of metformin intestinal absorption.The Journal of pharmacology and experimental therapeutics · 2025Article
- An Integrative Approach to Elucidate Mechanisms Underlying the Pharmacokinetic Goldenseal-Midazolam Interaction: Application of In Vitro Assays and Physiologically Based Pharmacokinetic Models to Understand Clinical Observations.The Journal of pharmacology and experimental therapeutics · 2023Article
- Co-consuming green tea with raloxifene decreases raloxifene systemic exposure in healthy adult participants.Clinical and translational science · 2023Article
- Metabolic profiling and transcriptome analysis provide insights into the accumulation of flavonoids in chayote fruit during storage.Frontiers in nutrition · 2023Article
- Integrative analysis of microbiota and metabolomics in chromium-exposed silkworm (Frontiers in microbiology · 2023Article
- Metabolomics-Driven Mining of Metabolite Resources: Applications and Prospects for Improving Vegetable Crops.International journal of molecular sciences · 2022Review
- The Metabolomic Profile in Amyotrophic Lateral Sclerosis Changes According to the Progression of the Disease: An Exploratory Study.Metabolites · 2022Article
- Metabolomics Analysis and Antioxidant Potential of EndophyticJournal of fungi (Basel, Switzerland) · 2022Article
- Advancements in capturing and mining mass spectrometry data are transforming natural products research.Natural product reports · 2021Review
- Relationship between amniotic fluid metabolic profile with fetal gender, maternal age, and gestational week.BMC pregnancy and childbirth · 2021Article
- Chemometric-Guided Approaches for Profiling and Authenticating Botanical Materials.Frontiers in nutrition · 2021Review
- Identification of adulteration in botanical samples with untargeted metabolomics.Analytical and bioanalytical chemistry · 2020Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Metabolomics-based approaches are becoming increasingly popular to interrogate the chemical basis for phenotypic differences in biological systems. Successful metabolomics studies employ multivariate data analysis to compare large and highly complex datasets. A primary tool for unsupervised statistical analyses, principal component analysis (PCA), relies on the selection of a subsection of a maximum of three components from a larger model to visually represent similarity. The use of only three principal components limits the comprehensiveness of the model and can mask discrimination between samples. We have developed a new statistical metric, the composite score (CS), as a univariate statistic that incorporates multiple principal components to calculate a correlation matrix that enables quantitative comparisons of sample similarity between samples within one dataset based upon measured metabolome profiles. Composite score values were tabulated using profiles of complex extracts of dietary supplements from the plant Hydrastis canadensis (goldenseal) as a case study. Several outliers were unambiguously identified, and a PCA composite score network was developed to provide a graphical representation of the composite score matrix. Comparison with visualization using PCA score plots or dendrograms from hierarchical clustering analysis (HCA) demonstrates the utility of the composite score to as a tool for metabolomics studies that seek to quantify similarity among samples. An R-script for the calculation of composite score has been made available.
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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.