GC-AutoFit Library Generator

Instructions

To build your custom MS/RI and calibration curve libraries with GC-AutoFit you must provide information on the biofluid being analyzed and the spectral files in .CDF or .mzXML format.

1. Library Pipeline:
   MS/RIs Calibration Curve Equations


2. Internal Standard:
   Tropic acid Ribitol Succinic acid Cholesterol


3. Biofluid:
   Urine Serum Saliva


4. Upload Spectra:
   The ZIP file must contain an alkane standards spectrum and named like alk-std.CDF or alk-std.mzXML and, an optional blank spectrum (e.g. Blank.mzXML, Blk.mzXML).

   
   

   1. For MS/RIs pipeline, please download and fill the template (mass_spec_ris.csv) with your expected retention times for your compounds. to calculate the reference RIs.
   2. For Calibration Equations pipeline, please download and fill the template (theoretical_calibration_concentrations.csv) with your compounds. All the calibration spectral files (up to 9) must be .CDF or .mzXML. Additionally, the calibration file names MUST follow the format: 'cal{index}.{extension}' where {index} is a number from 1 to 9 and {extension} is either .CDF or .mzXML.

   Zip file
5. Provide a MF(Match Factor) Score cutoff:An integer between 0 - 999 but somewhere between 400 - 600 is recommended.