ReviewChemical reviews2021
Quantum Chemistry Calculations for Metabolomics.
Review in Chemical reviews, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 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
31 citing papers in PubMed.
- Efficient Auxiliary-Field Quantum Monte Carlo Using Isometric Tensor Hypercontraction.Journal of chemical theory and computation · 2026Article
- Article
- How to Use Quantum Chemistry for Analyzing Mass Spectrometry Data.Mass spectrometry (Tokyo, Japan) · 2026Review
- Emerging Technologies and Integrated Interdisciplinary Strategies for Mitigating Protein Aggregation in Therapeutic Formulations.Pharmaceutical research · 2026Review
- Long-term stabilization of universal adhesive interfaces in blood-contaminated dentin by myricetin and resveratrol: MMP inhibition, remineralization, and chemical compatibility with 10-MDP after 12 months.Clinical oral investigations · 2025Article
- Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges.Chemical reviews · 2025Review
- Single-cell metabolite annotation by tandem mass spectrometry imaging andRSC advances · 2025Article
- Introducing "Identification Probability" for Automated and Transferable Assessment of Metabolite Identification Confidence in Metabolomics and Related Studies.Analytical chemistry · 2025Review
- Evaluating the Importance of Conformers for Understanding the Vacuum-Ultraviolet Spectra of Oxiranes: Experiment and Theory.The journal of physical chemistry. A · 2024Article
- Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics.Journal of chemical information and modeling · 2024Article
- Studying the Intrinsic Reactivity of Chromanes by Gas-Phase Infrared Spectroscopy.Journal of the American Society for Mass Spectrometry · 2024Article
- Introducing 'identification probability' for automated and transferable assessment of metabolite identification confidence in metabolomics and related studies.bioRxiv : the preprint server for biology · 2024Article
- High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage.Environmental science & technology · 2024Review
- Mechanism of thermal oxidation into volatile compounds from (E)-4-decenal: A density functional theory study.Food chemistry: X · 2024Article
- Mlp4green: A Binary Classification Approach Specifically for Green Odor.International journal of molecular sciences · 2024Article
- Application of Ion Mobility Spectrometry and the Derived Collision Cross Section in the Analysis of Environmental Organic Micropollutants.Environmental science & technology · 2023Review
- Understanding of protomers/deprotomers by combining mass spectrometry and computation.Analytical and bioanalytical chemistry · 2023Review
- AnAnalytical chemistry · 2023Article
- Small molecule metabolites: discovery of biomarkers and therapeutic targets.Signal transduction and targeted therapy · 2023Review
- Advances in Microbial NMR Metabolomics.Advances in experimental medicine and biology · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
15 authors.
Funding
Abstract
A primary goal of metabolomics studies is to fully characterize the small-molecule composition of complex biological and environmental samples. However, despite advances in analytical technologies over the past two decades, the majority of small molecules in complex samples are not readily identifiable due to the immense structural and chemical diversity present within the metabolome. Current gold-standard identification methods rely on reference libraries built using authentic chemical materials ("standards"), which are not available for most molecules. Computational quantum chemistry methods, which can be used to calculate chemical properties that are then measured by analytical platforms, offer an alternative route for building reference libraries,
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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.