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.<\/p>\n\tRelated Files<\/strong> 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…<\/p>\n","protected":false},"author":2,"featured_media":0,"parent":640,"menu_order":1,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/pages\/673"}],"collection":[{"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/comments?post=673"}],"version-history":[{"count":3,"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/pages\/673\/revisions"}],"predecessor-version":[{"id":1274,"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/pages\/673\/revisions\/1274"}],"up":[{"embeddable":true,"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/pages\/640"}],"wp:attachment":[{"href":"https:\/\/www2.whoi.edu\/site\/repetagroup\/wp-json\/wp\/v2\/media?parent=673"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\n\u00bb\u00a0ICPXCMS files<\/a>
\nR scripts for aligning LC-ICPMS and LC-ESIMS data and identifying chromatographically coherent isotope features.\u00a0Requires XCMS package for LC-ESIMS data analysis. ZIP folder\u00a0contains ‘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.\n\n","protected":false},"excerpt":{"rendered":"