MetalPicker – a metallomics software tool for the discovery of metal complexes

Organic ligands found in nature can combine with a variety of metals such as Fe, Ni, Cu, Zn, Pb, Hg and exhibit distinctive isotopologue fingerprints. These fingerprints can be experimentally targeted to detect and identify known and unknown organic metal complexes as well as the associated chelating ligands in diverse sample matrices using liquid chromatography-high resolution mass spectrometry (LC-HRMS). Here, we introduce MetalPicker, a new software program that finds all signal characteristics linked to metal complexes in LC-HRMS data. MetalPicker is a graphical user interface desktop software application which can determine the identity of metal complexes using accurate mass isotopologue data and create extracted ion chromatogram plots in the non-targeted analysis mode. In addition, MetalPicker also allows for the targeted extraction of ion chromatograms which can be further employed for quantitative analysis via peak area integration. The tool’s inputs include an mzML file, the charge of the metal complexes, and the complex’s central metal atom and total number of carbon atoms in the complex. Both targeted and non-targeted modes can be used independently or in conjunction. With its intuitive user interfaces, MetalPicker offers a comprehensive suite of tools for both targeted and non-targeted metallomics studies.