ArticleThe journal of physical chemistry. A2017
Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns.
Article in The journal of physical chemistry. A, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
What it found
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The trial behind it
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Who cites it
18 citing papers in PubMed.
- Structure characterization with NMR molecular networking.Communications chemistry · 2025Article
- Hyperpolarized NMR Combined with Quantum Mechanical Simulations Reveal Atomistic Structures of Calcium Phosphate Prenucleation Clusters.Analytical chemistry · 2025Article
- DFT Approach for PredictingMolecules (Basel, Switzerland) · 2024Article
- Quelling the Geometry Factor Effect in Quantum Chemical Calculations ofInternational journal of molecular sciences · 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
- COLMARppm: A Web Server Tool for the Accurate and Rapid Prediction ofAnalytical chemistry · 2024Article
- Stereochemical Study of the Super Large Tetrakis Alkaloid Alasmontamine A by Means of an Advanced Computational NMR.International journal of molecular sciences · 2023Article
- DELTA50: A Highly Accurate Database of ExperimentalMolecules (Basel, Switzerland) · 2023Article
- An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts.Journal of cheminformatics · 2022Article
- A framework for automated structure elucidation from routine NMR spectra.Chemical science · 2021Article
- Solubility Prediction from Molecular Properties and Analytical Data Using an In-phase Deep Neural Network (Ip-DNN).ACS omega · 2021Article
- NMR-TS: de novo molecule identification from NMR spectra.Science and technology of advanced materials · 2020Article
- Accurate and Efficient Determination of Unknown Metabolites in Metabolomics by NMR-Based Molecular Motif Identification.Analytical chemistry · 2019Article
- A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B.Heliyon · 2019Article
- Computationally-assisted discovery and structure elucidation of natural products.Journal of natural medicines · 2019Review
- Exploratory machine-learned theoretical chemical shifts can closely predict metabolic mixture signals.Chemical science · 2018Article
- Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction.Metabolites · 2018Article
- Accurate Identification of Unknown and Known Metabolic Mixture Components by Combining 3D NMR with Fourier Transform Ion Cyclotron Resonance Tandem Mass Spectrometry.Journal of proteome research · 2017Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
A quantum-chemistry based protocol, termed MOSS-DFT, is presented for the prediction of
Identifiers
What 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.