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ChelomEx identifies chromatographic features of metal complexes and associated free ligands or other related adducts in high-resolution LC-MS data. A built-in graphical user interface and compound library aid in the efficient evaluation of the results.
If you use ChelomEx for your research, please cite our Analytical Chemistry paper that describes the software (http://dx.doi.org/10.1021/ac503000e).
To comment, send bug reports or suggestions for additional features to be implemented in future versions please send me a message.
The current version ChelomEx 1.2 from 06 January 2016 includes the following changes to the original version (ChelomEx 1.0):
- function to filter discovered isotope patterns after the first analysis step (isotope pattern search), accessible in the Isotope Pattern toolbar (v1.2)
- updates for compatibility with MatLab versions after 2014b (v1.2)
- siderophore database update (v1.1)
- can now also analyze negative mode data (v1.1)
- bug fixes (v1.1)
Features
- Discovery of metal chelating agents from complex high-resolution LC-MS datasets
- High sensitivity and selectivity through identification of isotope pattern-matched chromatographic features and algorithms to test for chromatographic coherence
- An easy-to-use GUI facilitates entering search parameters and aids in evalution of the results
- Export of peak features for further targeted analyses of the found chelating agents
- A built in compound library suggests compounds as well as simple derivatives and adducts using the found high-resolution mass
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