ArticleMetabolomics : Official journal of the Metabolomic Society2018
Van Krevelen diagram visualization of high resolution-mass spectrometry metabolomics data with OpenVanKrevelen.
Article in Metabolomics : Official journal of the Metabolomic Society, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
14 citing papers in PubMed.
- Bioactivity-guided metabolomics reveals discriminant cytotoxic signatures in Siparuna guianensis.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Comparing Proton Transfer Reaction (PTR) and Adduct Ionization Mechanism (AIM) for the Study of Volatile Organic Compounds.Molecules (Basel, Switzerland) · 2026Article
- Circular van Krevelen diagram for visualizing metabolic pathways.bioRxiv : the preprint server for biology · 2025Article
- Constructing a consensus serum metabolome.bioRxiv : the preprint server for biology · 2025Article
- From MS1 to Structure: A Van Krevelen-DBE-Aromaticity-Based Framework for Annotating Specialized Metabolites via High-Resolution Mass Spectrometry.Rapid communications in mass spectrometry : RCM · 2025Article
- Assessment of Accelerated Aging Effect of Bio-Oil Fractions Utilizing Ultrahigh-Resolution Mass Spectrometry and k-Means Clustering of van Krevelen Compositional Space.Energy & fuels : an American Chemical Society journal · 2024Article
- MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data.Microbiome · 2023Article
- Analytical chemistry solutions to hazard evaluation of petroleum refining products.Regulatory toxicology and pharmacology : RTP · 2023Review
- New insights into the Van Krevelen diagram: Automated molecular formula determination from HRMS for a large chemical profiling of lichen extracts.Phytochemical analysis : PCA · 2022Article
- Automated Exploration of Prebiotic Chemical Reaction Space: Progress and Perspectives.Life (Basel, Switzerland) · 2021Review
- Characterization of the Exometabolome ofFrontiers in microbiology · 2021Article
- Comprehensive Examination of the Mouse Lung Metabolome FollowingJournal of proteome research · 2020Article
- Deriving Lipid Classification Based on Molecular Formulas.Metabolites · 2020Article
- Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
introductionVan Krevelen (VK) diagrams provide a promising but uncommon solution to a number of challenges associated with the visualization of metabolomics data. VK diagrams are created by plotting H:C ratios against O:C ratios of the compounds in a chemical mixture.
objectivesThe aim of this manuscript is to present an open-source software tool and reference map that we have developed to make VK diagrams for visualization of metabolomics data.
methodsSoftware was created with a prompt-driven command line user interface and was written using Python 2.7. We empirically derived an accompanying map by plotting where compounds from seven biomolecule types fall within the VK plot space.
resultsWe've created an easy to use, open source software tool named OpenVanKrevelen for making a range of VK diagrams that is available on GitHub: https://github.com/HegemanLab/VanKrevelenLocal . The empirical mapping approach has produced several improvements from previously published maps.
conclusionsOpenVanKrevelen provides the metabolomics community with access to a new tool for visualization of complex metabolomics datasets.
Indexed as
Identifiers
30830359What OpenQuestion holds
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.