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. The ZIP file must contain an alkane standards spectrum (e.g. Alkane.mzXML, ALKstd.mzXML), 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.
  2. An integer between 0 - 999 but somewhere between 400 - 600 is recommended.