LC-ICPMS-ESIMS data processing

The identification of metal binding compounds in the ocean is a formidable analytical challenge due to the extremely complex mixture of dissolved organic matter in seawater. While these compounds can be sensitively detected by LC-ICPMS, determining the mass of the intact compounds requires sifting through extremely complicated LC-ESIMS spectra. This challenge is simplified by using automated tools that link the LC-ICPMS and LC-ESIMS data. We have developed computer algorithms in R to align LC-ICPMS and LC-ESIMS and identify each feature by searching for chromatographically coherent peaks that exhibit metal isotope patterns.

Related Files
» ICPXCMS files
R scripts for aligning LC-ICPMS and LC-ESIMS data and identifying chromatographically coherent isotope features. Requires XCMS package for LC-ESIMS data analysis. ZIP folder contains 'ICPXCMS template' for running the code, 'ICPXCMS_functions', which contains functions called by the template script, and four isotope pattern csv files that are used by the script to define mass and ratio differences/tolerances.