This package is designed to facilitate data processing of untargeted metabolomics data. This code is freely-available on Bioconductor <\/a>and McLean and Kujawinski (2020)<\/a> provides details on the code.<\/p>\n We developed a boutique database for metabolomics data. This code is freely-available at GitHub <\/a>and is described in Longnecker et al. (2015)<\/a>. The database organizes LC-MS data and metadata to allow efficient querying of data from our metabolomics experiments. The wiki at GitHub describes how to use the software.<\/p>\n The formula assignment algorithm will calculate elemental formulas from mass-to-charge data generated by an ultrahigh resolution mass spectrometer. The program, Compound Identification Algorithm (CIA), is described in Kujawinski and Behn (2006<\/a>). This code is implemented in MATLAB and is freely-available at GitHub<\/a>. The README file describes how to use the program.<\/p>\n We make our protocols public here<\/a> on protocols.io; we welcome comments and questions on the protocols that are posted.<\/p>\n \u00a0Software Tools GitHub Autotuner This package is designed to facilitate data processing of untargeted metabolomics data. This code is freely-available on Bioconductor and McLean and Kujawinski (2020) provides details on the code. domdb We developed a boutique database for metabolomics data. This code is freely-available at GitHub and is described in Longnecker et al. (2015).…<\/p>\n","protected":false},"author":26,"featured_media":0,"parent":0,"menu_order":6,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/www2.whoi.edu\/site\/molecular-environmental-science\/wp-json\/wp\/v2\/pages\/59"}],"collection":[{"href":"https:\/\/www2.whoi.edu\/site\/molecular-environmental-science\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www2.whoi.edu\/site\/molecular-environmental-science\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www2.whoi.edu\/site\/molecular-environmental-science\/wp-json\/wp\/v2\/users\/26"}],"replies":[{"embeddable":true,"href":"https:\/\/www2.whoi.edu\/site\/molecular-environmental-science\/wp-json\/wp\/v2\/comments?post=59"}],"version-history":[{"count":3,"href":"https:\/\/www2.whoi.edu\/site\/molecular-environmental-science\/wp-json\/wp\/v2\/pages\/59\/revisions"}],"predecessor-version":[{"id":360,"href":"https:\/\/www2.whoi.edu\/site\/molecular-environmental-science\/wp-json\/wp\/v2\/pages\/59\/revisions\/360"}],"wp:attachment":[{"href":"https:\/\/www2.whoi.edu\/site\/molecular-environmental-science\/wp-json\/wp\/v2\/media?parent=59"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}domdb<\/h3>\n
Compound Identification Algorithm<\/h3>\n
Laboratory Protocols<\/h1>\n
protocols.io<\/h3>\n
\n