ComFaceID-Classification

Structural classification of compounds enables the simplification of complex metabolomics data interpretation, enables association with metabolic pathways.

This module enables compound classification at the Superclass and Class levels according to the ClassyFire taxonomy.

1. Please log in and upload files before use.

   Data preparation is described in the MSConvert Usage section.

2. Check the parameter settings.

   The default parameters settings are designed to be compatible with Q-TOF systems from different manufacturers, such as Waters, SCIEX, Thermo, etc. Users may modify these parameters as needed for their particular analytical purposes.

   Parameter & Description	Default Setting
   rt: Delta retention time that is allowed when merging MS2 spectra within a sample.	30
   MS2 delta: Delta m/z that is allowed to align precursor ions within a sample.	0.01 Da

3. Upload the corresponding files under the option.

   For Input files option (Required), please insure that the input file contains valid MS/MS information;

   For Peaktable file option (Optional), select the peak table file corresponding to mzXML.; it supports the .csv format and must contain two columns named “mz” and “rt”. This table is optional and provides the m/z and retention time (in seconds) for precursor ions of interest. For the sample of interest, only MS2 spectra corresponding to the targeted precursor ions are included in the analysis.

   Note: when uploading a peak table, please ensure that the converted file (.mzXML) from the same original data file and its corresponding peak table (.csv) are named exactly the same.

4. Enter a task name to start your analysis journey.

   Click "Tasks" at any time to check your analysis progress.

   

5. Data output.

   The results will be delivered in the form of two .csv files entitled "superclass" and "class".

6. Data analysis.

   A brief explanation of the key output results is provided below.

   Columns	Description
   file	m/z and its corresponding source file.
   precursor	Precursor ions.
   predict	Presented in the last column in .csv. The predicted classification result at the Class or Superclass level, representing the most likely assignment.
   Other columns	Predicted overlapping Class or Superclass classification.