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

Table 1 Data structure for the different input layouts

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)	.csv, .xls(x), tab-, comma, semicolon separated files	First 2 columns containing Metabolite⁷ and RT⁶⁺⁸, following columns containing the samples	Not allowed as they will be interpreted as metabolites

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

ISSN: 2049-3002