ArticleAnalytical chemistry2017
Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening.
Article in Analytical chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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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
28 citing papers in PubMed.
- Metabolite Fraction Libraries for Quantitative NMR Metabolomics.Analytical chemistry · 2026Article
- 2D-JCOG: Transforming 1DAnalytical chemistry · 2026Article
- CASMDB: An Open-Source Database of Metabolite Annotation Data for 1DAnalytical chemistry · 2026Article
- The NMR Exchange Format (NEF): Specification and Applications.bioRxiv : the preprint server for biology · 2026Article
- Detection Limits of Blood Metabolites at Physiological Concentrations Using BenchtopNMR in biomedicine · 2026Article
- Metabolite Fraction Libraries for Quantitative NMR Metabolomics.bioRxiv : the preprint server for biology · 2025Article
- Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges.Chemical reviews · 2025Review
- MetAssimulo 2.0: a web app for simulating realistic 1D and 2D metabolomic 1H NMR spectra.Bioinformatics (Oxford, England) · 2025Article
- COLMAR1d: A Web Server for Automated, Quantitative One-Dimensional Nuclear Magnetic Resonance-Based Metabolomics at Arbitrary Magnetic Fields.Analytical chemistry · 2024Article
- Chemical Composition of Commercial Cannabis.Journal of agricultural and food chemistry · 2024Article
- Analysis of chi angle distributions in free amino acids via multiplet fitting of proton scalar couplings.Magnetic resonance (Gottingen, Germany) · 2024Article
- Rapid prediction of full spin systems using uncertainty-aware machine learning.Chemical science · 2023Article
- Label-free in vitro assays predict the potency of anti-disialoganglioside chimeric antigen receptor T-cell products.Cytotherapy · 2023Article
- Primary Structure of Glycans by NMR Spectroscopy.Chemical reviews · 2023Review
- Biological Magnetic Resonance Data Bank.Nucleic acids research · 2023Article
- Problems, principles and progress in computational annotation of NMR metabolomics data.Metabolomics : Official journal of the Metabolomic Society · 2022Review
- Predicting T-cell quality during manufacturing through an artificial intelligence-based integrative multiomics analytical platform.Bioengineering & translational medicine · 2022Article
- Article
- Signature of Glycylglutamic Acid Structure.International journal of biochemistry and biophysics · 2021Article
- Automatic 1DMetabolites · 2021Review
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
The exceptionally rich information content of nuclear magnetic resonance (NMR) spectra is routinely used to identify and characterize molecules and molecular interactions in a wide range of applications, including clinical biomarker discovery, drug discovery, environmental chemistry, and metabolomics. The set of peak positions and intensities from a reference NMR spectrum generally serves as the identifying signature for a compound. Reference spectra normally are collected under specific conditions of pH, temperature, and magnetic field strength, because changes in conditions can distort the identifying signatures of compounds. A spin system matrix that parametrizes chemical shifts and coupling constants among spins provides a much richer feature set for a compound than a spectral signature based on peak positions and intensities. Spin system matrices expand the applicability of NMR spectral libraries beyond the specific conditions under which data were collected. In addition to being able to simulate spectra at any field strength, spin parameters can be adjusted to systematically explore alterations in chemical shift patterns due to variations in other experimental conditions, such as compound concentration, pH, or temperature. We present methodology and software for efficient interactive optimization of spin parameters against experimental 1D-
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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.