ArticleMetabolites2013
Small Molecule Identification with MOLGEN and Mass Spectrometry.
Article in Metabolites, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
What it found
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Who cites it
16 citing papers in PubMed.
- A dynamic programming algorithm for generating chemical isomers based on frequency vectors.Scientific reports · 2025Article
- Molecular identification via molecular fingerprint extraction from atomic force microscopy images.Journal of cheminformatics · 2024Article
- Review
- Sampling CASE Application for the Quality Control of Published Natural Product Structures.Molecules (Basel, Switzerland) · 2021Article
- Incorporation ofMolecules (Basel, Switzerland) · 2021Article
- Enumerating Tree-Like Graphs and Polymer Topologies with a Given Cycle Rank.Entropy (Basel, Switzerland) · 2020Article
- MetFID: artificial neural network-based compound fingerprint prediction for metabolite annotation.Metabolomics : Official journal of the Metabolomic Society · 2020Article
- An Efficient Algorithm to Count Tree-Like Graphs with a Given Number of Vertices and Self-Loops.Entropy (Basel, Switzerland) · 2020Article
- The Relevance of Mass Spectrometry Analysis for Personalized Medicine through Its Successful Application in Cancer "Omics".International journal of molecular sciences · 2019Review
- Development of Database Assisted Structure Identification (DASI) Methods for Nontargeted Metabolomics.Metabolites · 2016Article
- Enumeration method for tree-like chemical compounds with benzene rings and naphthalene rings by breadth-first search order.BMC bioinformatics · 2016Article
- Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics.Trends in analytical chemistry : TRAC · 2015Article
- Winners of CASMI2013: Automated Tools and Challenge Data.Mass spectrometry (Tokyo, Japan) · 2014Article
- Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS.Mass spectrometry (Tokyo, Japan) · 2014Article
- Tackling CASMI 2012: Solutions from MetFrag and MetFusion.Metabolites · 2013Article
- CASMI: And the Winner is . . .Metabolites · 2013Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This paper details the MOLGEN entries for the 2012 CASMI contest for small molecule identification to demonstrate structure elucidation using structure generation approaches. Different MOLGEN programs were used for different categories, including MOLGEN-MS/MS for Category 1, MOLGEN 3.5 and 5.0 for Category 2 and MOLGEN-MS for Categories 3 and 4. A greater focus is given to Categories 1 and 2, as most CASMI participants entered these categories. The settings used and the reasons behind them are described in detail, while various evaluations are used to put these results into perspective. As one author was also an organiser of CASMI, these submissions were not part of the official CASMI competition, but this paper provides an insight into how unknown identification could be performed using structure generation approaches. The approaches are semi-automated (category dependent) and benefit greatly from user experience. Thus, the results presented and discussed here may be better than those an inexperienced user could obtain with MOLGEN programs.
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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.