File format:

Each technical replicate for each biological sample will have a separate file. The metadata will be specified at the time of uploading the file through the front end. The file should be tab-delimited and should have the following format:

Column HeadingWhat to store in each columnRequirement (Required or Optional)
Namemetabolite nameRequired
Ret_TimeRetention TimeRequired
Peak_IonPeak ionRequired
ValueIntensity or normalized intensity of the metaboliteRequired
Software::AnnotationThe metabolite annotation from the softwareOptional
Software::LibraryThe library matched for the softwareOptional
Software::Field_nameThe field name for a specific software. There can be one or more field names from each software.Optional

Where

The file can contain more than one software. For each software it can have only one annotation and/or one library. But it can have many qualifiers.

File names:

Please name your files using only the following characters “a–z”, “A–Z”, “0–9” and “_”. Connect parts of the name with underscores. Please have the same name for “.cdf” and “.txt” files for the same sample. For example, xxx_yy_zzz.txt and xxx_yy_zzz.cdf correspond to one sample for which xxx_yy_zzz.cdf is the raw data file and xxx_yy_zzz.txt is the processed data file.

Here is an example of the format for processed data file:
NameRet_TimePeak_IonValue
JS-G1-L1-0015796-022800015.7962288723
JS-G1-L1-0016420-016000016.4216013184
Ethanolamine-N,N,O-TMS16.5451741457471
Phosphoric acid TMS16.59829971719
Glycerol TMS16.6222051286866
Malate21.5423175

Another example:
NameRet_TimePeak_IonValueXcalibur::libraryXcalibur::RSI_scoreXcalibur::probability_scoreAMDIS::purity_percentAmdis::AnnotationXcalibur::Annotation
L-Aspartic Acid22.13500.116008Golm90720.280EIQTMS_N12C_SD1_1525.1_1267BK12_L-Aspartic acid (3TMS)L-aspartic acid
Leucine15.751580.007251UNR    Leucine
L-Glutamine27.891560.57555UNR92575.0292EIQTMS_N12C_ATHL_1784.8_3038BN18_L-Glutamine (3TMS)L-Glutamine
Tyrosine31.092180.015173UNR  21L-Tyrosine, N,O-bis(trimethylsilyl)-, trimethylsilyl esterTyrosine