TY - JOUR
T1 - ChelomEx
T2 - Isotope-assisted discovery of metal chelates in complex media using high-resolution LC-MS
AU - Baars, Oliver
AU - Morel, Francois M. M.
AU - Perlman, David H.
N1 - Publisher Copyright:
© 2014 American Chemical Society.
PY - 2014/11/18
Y1 - 2014/11/18
N2 - 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).
AB - 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).
UR - http://www.scopus.com/inward/record.url?scp=84922551455&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84922551455&partnerID=8YFLogxK
U2 - 10.1021/ac503000e
DO - 10.1021/ac503000e
M3 - Article
C2 - 25333600
AN - SCOPUS:84922551455
SN - 0003-2700
VL - 86
SP - 11298
EP - 11305
JO - Analytical Chemistry
JF - Analytical Chemistry
IS - 22
ER -