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Updated Bottom Up Solution for Triacylglycerols

    This Microsoft Excel workbook (2.712 Mb) contains spreadsheets that implement the Updated Bottom Up Solution for Triacylglycerols that allows Critical Ratios that provide structural information from mass spectrometry to be used to reconstitute the original mass spectra from which they came. It contains spreadsheets that use the non-nested equations (Critical Limits explicitly shown), as well as spreadsheets that used the nested equations (Case determinations made with Critical Limits not explicitly shown).

    Quantification of TAGs by LC-MS

      This Microsoft Excel workbook contains spreadsheets for calculating response-factor normalized triacylglycerol (TAG) compositions from response factors derived from GC-FID of fatty acid methyl esters (FAME). This workbook (1.160 Mb) reads the output from a ThermoScientific XCalibur Quan Browser •Excel Short Report• (In XCalibur: File • Export data to Excel • Export Short Excel report), and requires input of the FA composition determined by GC-FID (manually entered or read from Excel spreadsheet [provided upon request]).

      Isotope-corrected Critical Ratio calculations

        This Microsoft Excel workbook (168.259 Mb) calculates Critical Ratios for triacylglycerols based on manually entered mass spectra, with isotope correction by isotope patterns calculated at www.ChemCalc.org. Average mass spectra across integrated peaks are manually entered according to the instructions in the Supplementary Material to the publication 'The Updated Bottom Up Solution for Mass Spectrometry of Soybean Oil in a Dietary Supplement Gelcap".