ArticleJournal of natural products2019
Opportunities and Limitations for Untargeted Mass Spectrometry Metabolomics to Identify Biologically Active Constituents in Complex Natural Product Mixtures.
Article in Journal of natural products, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 47 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
47 citing papers in PubMed, 95 citations in OpenAlex.
- Untargeted and semi-targeted metabolomics approach for profiling small intestinal and fecal metabolome using high-resolution mass spectrometry.Metabolomics : Official journal of the Metabolomic Society · 2025Trial
- LC-QTOF-MS Chemical Characterization, Cytotoxicity, and Antimicrobial Activity of Blue Geopropolis: An Emerging Type of Brazilian Propolis.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Antibiofilm activity against common pathogenic bacteria in Thailand and liquid chromatography-quadrupole time-of-flight mass spectrometry chemical profiling of Ha-Rak formula and its components: an in vitro study.BMC complementary medicine and therapies · 2026Article
- Comparison of Liquid Chromatography- and Nano-Electrospray Ionization-Mass Spectrometry Approaches for Single-Cell Metabolomics.Analytical chemistry · 2026Article
- The importance of verifying biological activity predictions in metabolomics studies of natural products: A case study on antimicrobial properties ofPhytochemistry letters · 2025Article
- Using metabolomics to investigate the relationship between the metabolomic profile of the intestinal microbiota derivatives and mental disorders in inflammatory bowel diseases: a narrative review.Research in pharmaceutical sciences · 2025Review
- Chemical Composition and Bioactivity Dataset Integration to Identify Antiproliferative Compounds inPharmaceutics · 2024Article
- Comparative Impact of Organic Grass-Fed and Conventional Cattle-Feeding Systems on Beef and Human Postprandial Metabolomics-A Randomized Clinical Trial.Metabolites · 2024Article
- Multidisciplinary approach combining food metabolomics and epidemiology identifies meglutol as an important bioactive metabolite in tempe, an Indonesian fermented food.Food chemistry · 2024Article
- Towards non-target proactive food safety: identification of active compounds in convenience tomato products by ten-dimensional hyphenation with integrated simulated gastrointestinal digestion.Analytical and bioanalytical chemistry · 2024Article
- Interaction Metabolomics to Discover Synergists in Natural Product Mixtures.Journal of natural products · 2023Article
- Modulation ofJournal of natural products · 2023Article
- Developmental programming: Preconceptional and gestational exposure of sheep to a real-life environmental chemical mixture alters maternal metabolome in a fetal sex-specific manner.The Science of the total environment · 2023Article
- Indole Alkaloids from Psychoactive Mushrooms: Chemical and Pharmacological Potential as Psychotherapeutic Agents.Biomedicines · 2023Review
- Synergistic Inhibiting Effect of Phytochemicals inMolecules (Basel, Switzerland) · 2023Article
- Discovering New Natural Products Using Metabolomics-Based Approaches.Advances in experimental medicine and biology · 2023Article
- Artificial intelligence in microbial natural product drug discovery: current and emerging role.Natural product reports · 2022Review
- Innovative Application of Metabolomics on Bioactive Ingredients of Foods.Foods (Basel, Switzerland) · 2022Review
- Interactions between Medical Plant-Derived Bioactive Compounds: Focus on Antimicrobial Combination Effects.Antibiotics (Basel, Switzerland) · 2022Review
- Investigating the Antituberculosis Activity of Selected Commercial Essential Oils and Identification of Active Constituents Using a Biochemometrics Approach and In Silico Modeling.Antibiotics (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
Abstract
Compounds derived from natural sources represent the majority of small-molecule drugs utilized today. Plants, owing to their complex biosynthetic pathways, are poised to synthesize diverse secondary metabolites that selectively target biological macromolecules. Despite the vast chemical landscape of botanicals, drug discovery programs from these sources have diminished due to the costly and time-consuming nature of standard practices and high rates of compound rediscovery. Untargeted metabolomics approaches that integrate biological and chemical data sets potentially enable the prediction of active constituents early in the fractionation process. However, data acquisition and data processing parameters may have major impacts on the success of models produced. Using an inactive botanical mixture spiked with known antimicrobial compounds, untargeted mass spectrometry-based metabolomics data were combined with bioactivity data to produce selectivity ratio models subjected to a variety of data acquisition and data processing parameters. Selectivity ratio models were used to identify active constituents that were intentionally added to the mixture, along with an additional antimicrobial compound, randainal (5), which was masked by the presence of antagonists in the mixture. These studies found that data-processing approaches, particularly data transformation and model simplification tools using a variance cutoff, had significant impacts on the models produced, either masking or enhancing the ability to detect active constituents in samples. The current study highlights the importance of the data processing step for obtaining reliable information from metabolomics models and demonstrates the strengths and limitations of selectivity ratio analysis to comprehensively assess complex botanical mixtures.
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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.