ChelomEx: Isotope-Assisted Discovery of Metal Chelates in Complex Media Using High-Resolution LC-MS
Abstract
Chelating agents can control the speciation and reactivity of trace metals in biological, environmental, and laboratory-derived media. A large number of trace metals (including Fe, Cu, Zn, Hg, and others) show characteristic isotopic fingerprints that can be exploited for the discovery of known and unknown organic metal complexes and related chelating ligands in very complex sample matrices using high-resolution liquid chromatography mass spectrometry (LC-MS). However, there is currently no free open-source software available for this purpose. We present a novel software tool, ChelomEx, which identifies isotope pattern-matched chromatographic features associated with metal complexes along with free ligands and other related adducts in high-resolution LC-MS data. High sensitivity and exclusion of false positives are achieved by evaluation of the chromatographic coherence of the isotope pattern within chromatographic features, which we demonstrate through the analysis of bacterial culture media. A built-in graphical user interface and compound library aid in identification and efficient evaluation of results. ChelomEx is implemented in MatLab. The source code, binaries for MS Windows and MAC OS X as well as test LC-MS data are available for download at SourceForge ( http://sourceforge.net/projects/chelomex ).
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Previous techniques for elucidating metal-binding relied on properties of the metal-adduct itself, including metal-specific isotopic signatures, mass defect/Kendrick analysis, or hyperfine splitting isotope patterns.
“Previous techniques for elucidating metal-binding have relied on properties of the metal-adduct itself, including the presence of metal-specific isotopic signatures,87,88 mass defect/Kendrick analysis,89 or analysis of hyperfine splitting isotope patterns.90”
From Connecting metabolome and phenotype: recent advances in functional metabolomics tools for the identification of bioactive natural products (2024) · cites this paper as [87]
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- Authors
- Baars, O., Morel, F. M. M., & Perlman, D. H.
- Affiliations
- Princeton University (US)
- Corresponding author
- Baars, Oliver
- Venue
- Analytical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-11-04
- Volume
- 86
- Issue
- 22
- Pages
- 11298-11305
- ISSN
- 0003-2700 (ISSN-L)
- 1520-6882
- OpenAlex
- W1975593068
- Cited by
- 57
- References
- 23
- Citations by year
- 2026: 2 · 2025: 4 · 2024: 9 · 2023: 6 · 2022: 3 · 2021: 5 · 2020: 4 · 2019: 1 · 2018: 8 · 2017: 3 · 2016: 9 · 2015: 3
- FWCI
- 2.05
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Analytical Chemistry (publishedVersion)
- PubMed (publishedVersion)
- Funders
- Division of Ocean Sciences (OCE 1315200)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Metabolomics and Mass Spectrometry Studies
- Physical Sciences › Chemistry › Spectroscopy › Mass Spectrometry Techniques and Applications
- Physical Sciences › Chemistry › Spectroscopy › Advanced Proteomics Techniques and Applications
- Keywords
- metal chelates, organic metal complexes, chelating ligands, trace metal speciation, open source software, bacterial culture media, chemical libraries
- MeSH terms
- Algorithms, Chelating Agents, Chromatography, Liquid, Isotopes, Organometallic Compounds, Software, Mass Spectrometry
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