ArticleJournal of cheminformatics2013
Computational mass spectrometry for small molecules.
Article in Journal of cheminformatics, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 63 papers.
What it found
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Who cites it
63 citing papers in PubMed.
- An efficient static sampling method for in situ measurement of rhizosphere volatile organic compounds in plant-soil systems.Plant methods · 2026Article
- Cultivar to chemotype: characterizing complex botanicals with mass spectrometry metabolomics.Natural product reports · 2026Review
- Refining EI-MS library search results through atomic-level insights.Communications chemistry · 2025Article
- Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges.Chemical reviews · 2025Review
- An approach of molecular-fingerprint prediction implementing a GAT.RSC advances · 2025Article
- Current approaches and outstanding challenges of functional annotation of metabolites: a comprehensive review.Briefings in bioinformatics · 2024Review
- An automated and high-throughput data processing workflow for PFAS identification in biota by direct infusion ultra-high resolution mass spectrometry.Analytical and bioanalytical chemistry · 2024Article
- Structural annotation of unknown molecules in a miniaturized mass spectrometer based on a transformer enabled fragment tree method.Communications chemistry · 2024Article
- Aptamer-Functionalized Interface Nanopores Enable Amino Acid-Specific Peptide Detection.ACS nano · 2024Article
- Characterizing Families of Spectral Similarity Scores and Their Use Cases for Gas Chromatography-Mass Spectrometry Small Molecule Identification.Metabolites · 2023Article
- Comprehensive two-dimensional gas chromatography with flow modulator coupled via tube plasma ionization to an atmospheric pressure high-resolution mass spectrometer for the analysis of vermouth volatile profile.Analytical and bioanalytical chemistry · 2023Article
- MAD HATTER Correctly Annotates 98% of Small Molecule Tandem Mass Spectra Searching in PubChem.Metabolites · 2023Article
- Discovering New Natural Products Using Metabolomics-Based Approaches.Advances in experimental medicine and biology · 2023Article
- Metabolic profiling ofFrontiers in plant science · 2023Article
- Gramiketides, Novel Polyketide Derivatives ofJournal of fungi (Basel, Switzerland) · 2022Article
- Resolving isobaric interferences in direct infusion tandem mass spectrometry.Rapid communications in mass spectrometry : RCM · 2022Article
- Quantum Chemistry-based Molecular Dynamics Simulations as a Tool for the Assignment of ESI-MS/MS Spectra of Drug Molecules.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- A Dual-Modal Single-Antibody Plasmonic Spectro-Immunoassay for Detection of Small Molecules.Small (Weinheim an der Bergstrasse, Germany) · 2022Article
- Software Assisted Multi-Tiered Mass Spectrometry Identification of Compounds in Traditional Chinese Medicine:Molecules (Basel, Switzerland) · 2022Article
- Strategies for structure elucidation of small molecules based on LC-MS/MS data from complex biological samples.Computational and structural biotechnology journal · 2022Review
3 more citing papers are in PubMed but not listed here.
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
: The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. This review covers the computational aspects of identifying small molecules, from the identification of a compound searching a reference spectral library, to the structural elucidation of unknowns. In detail, we describe the basic principles and pitfalls of searching mass spectral reference libraries. Determining the molecular formula of the compound can serve as a basis for subsequent structural elucidation; consequently, we cover different methods for molecular formula identification, focussing on isotope pattern analysis. We then discuss automated methods to deal with mass spectra of compounds that are not present in spectral libraries, and provide an insight into de novo analysis of fragmentation spectra using fragmentation trees. In addition, this review shortly covers the reconstruction of metabolic networks using MS data. Finally, we list available software for different steps of the analysis pipeline.
Identifiers
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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.