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Table 1 Data structure for the different input layouts

From: Metabolite AutoPlotter - an application to process and visualise metabolite data in the web browser

Input style Layout File types Essential columns Additional columns
Tracefinder Both, metabolites and samples along rows .csv or .xls(x) Compound1, Filename, Area Actual RT2, Formula2+3, Adduct2, m/z (Apex)2, m/z (Delta (ppm))2 or m/z (Delta)2
Compound Discoverer Metabolites in rows, samples in columns .csv or .xls(x) Compound, RT [min]4+5, Filename as: "Area: "+ "filename"+".raw (F"number")" or "Norm. Area: "+ "filename"+".raw (F"number")" Molecular Weight2+5 ,Mass5, Formula3
Compounds in Columns Samples in rows (sample names in first column) metabolite names in first row (column 2-n) .csv or .xls(x) Samples in first column, name of column is ignored Not allowed as they will be interpreted as metabolites
Other - List Both, metabolites and samples along rows .csv, .xls(x), tab-, comma, semicolon separated files 4 columns in defined order, describing the Metabolite1, RT6, Filename and Area Will be ignored
Other - Matrix Metabolites in rows, samples in columns (inverse of compounds in columns) First 2 columns containing Metabolite7 and RT6+8, following columns containing the samples Not allowed as they will be interpreted as metabolites
  1. All imports need to have (only) one header row containing the column names. When Excel files are used, the data are expected in the first sheet. Remarks: 1-cannot contain empty values or duplicated names. 2-used for metabolite summary. 3-used for subtracting naturally occurring isotopes. 4-used to combine compound names with retention time (RT) as compound name typically contains duplicates. 5-used to label unknowns. 6-column RT can be empty but needs to be present. 7-Compounds can contain duplicate names as long as RT is supported to merge names and RT