The DOI matches its Crossref record; 14 of the 14 references it cites were found in a registry or an index.
Comparative Analysis of Mass Spectral Matching-Based Compound Identification in Gas Chromatography-Mass Spectrometry
Open accessAbstract
Compound identification in gas chromatography-mass spectrometry (GC-MS) is usually achieved by matching query spectra to spectra present in a reference library. Although several spectral similarity measures have been developed and compared using a small reference library, it still remains unknown how the relationship between the spectral similarity measure and the size of reference library affects on the identification accuracy as well as the optimal weight factor. We used three reference libraries to investigate the dependency of the optimal weight factor, spectral similarity measure and the size of reference library. Our study demonstrated that the optimal weight factor depends on not only spectral similarity measure but also the size of reference library. The mixture semi-partial correlation measure outperforms all existing spectral similarity measures in all tested reference libraries, in spite of the computational expense. Furthermore, the accuracy of compound identification using a larger reference library in future is estimated by varying the size of reference library. Simulation study indicates that the mixture semi-partial correlation measure will have the best performance with the increase of reference library in future.
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GC-MS metabolite identification compared deconvoluted spectra with pure spectra of standards when available and with the NIST library using a minimum match quality of 90%.
“The spectra obtained after deconvolution were compared with the pure spectra of standards, when available, and the spectra available, with the NIST library (a match quality of 90% minimum was used as a criterion (v 2.2 g distributed with NIST 2014, USA)) [38].”
From Comprehensive Metabolomic Fingerprinting Combined with Chemometrics Identifies Species- and Variety-Specific Variation of Medicinal Herbs: An Ocimum Study (2023) · cites this paper as [38]
The Introduction and Methods §2.1 describe matching experimental mass spectra against reference libraries, including NIST libraries. They do not describe comparing deconvoluted spectra with pure standards or applying a minimum match-quality threshold of 90%; Methods §2.6 instead defines identification by spectral-similarity ranking and matching CAS numbers. Page numbers were not available in our copy. (LLM, conf=0.88)
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Self-citationKim, S., Koo, I., Wei, X., & Zhang, X. (2012) · Bioinformatics · doi:10.1093/bioinformatics/bts083 · Cited by 61
Self-citationiMatch: A retention index tool for analysis of gas chromatography–mass spectrometry data
Zhang, J., Fang, A., Wang, B., et al. (2011) · Journal of Chromatography A · doi:10.1016/j.chroma.2011.07.039 · Cited by 50
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Koo, I., Zhao, Y., Zhang, J., et al. (2012) · Journal of Chromatography A · doi:10.1016/j.chroma.2012.08.068 · Cited by 8
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Rai, A. K., Khan, S., Kumar, A., Dubey, B. K., Lal, R. K., Tiwari, A., Trivedi, P. K., Elliott, C. T., & Ch, R. (2023) · Metabolites · doi:10.3390/metabo13010122 · Cited by 33
“The UPLC analysis was performed on an instrument of the Agilent 1290 series (Agilent Technologies, Santa Carla, CA, USA), composed of a Binary pump (G7120A), autosampler (G7129A), Column oven (G7130A), and diode array detector (G4212B).”
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Metadata
- Authors
- Koo, I., Kim, S., & Zhang, X.
- Affiliations
- University of Louisville (US)
- Corresponding author
- Zhang, Xiang
- Venue
- Journal of Chromatography A
- Publisher
- Elsevier BV
- Published
- 2013-07
- Volume
- 1298
- Pages
- 132-138
- ISSN
- 0021-9673 (ISSN-L)
- PMC
- PMC3686837
- OpenAlex
- W2003158912
- Cited by
- 104
- References
- 14
- Citations by year
- 2026: 10 · 2025: 7 · 2024: 8 · 2023: 10 · 2022: 7 · 2021: 5 · 2020: 15 · 2019: 8 · 2018: 4 · 2017: 5 · 2016: 9 · 2015: 5 · 2014: 8 · 2013: 2
- FWCI
- 7.63
- Type
- journal article
- Language
- en
- Open access
- green
- www.ncbi.nlm.nih.gov
- Locations
- Journal of Chromatography A (publishedVersion)
- PubMed (publishedVersion)
- Europe PMC (PubMed Central) (acceptedVersion)
- PubMed Central (acceptedVersion)
- Funders
- National Institutes of Health
- National Institute of General Medical Sciences (R01GM087735)
- National Institute of Environmental Health Sciences (R21ES021311)
- Topics
- Physical Sciences › Chemistry › Analytical Chemistry › Spectroscopy and Chemometric Analyses
- Physical Sciences › Chemistry › Analytical Chemistry › Analytical Chemistry and Chromatography
- Physical Sciences › Chemistry › Spectroscopy › Mass Spectrometry Techniques and Applications
- Keywords
- compound identification, spectral similarity measures, gas chromatography-mass spectrometry, identification accuracy
- MeSH terms
- Algorithms, Gas Chromatography-Mass Spectrometry, Molecular Weight
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