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User Guide

Preparation of input file

We now support CSV, TXT, and MGF data types.

CSV data type appears as follows:

192,0.02
193,0.15
194,14.38
195,1.89
196,0.19

TXT data type appears as follows:

107.0 0.0034
108.0 0.0015 
109.0 0.0288 
110.0 1.0 
111.0 0.0726 
112.0 0.0068

MGF data type should contain at least the COMPOUND_NAME attribute.

BEGIN IONS
COMPOUND_NAME=substance_A
108.0 0.0015 
109.0 0.0288 
110.0 1.0 
111.0 0.0726 
112.0 0.0068
END IONS

BEGIN IONS
COMPOUND_NAME=substance_B
213.0 0.0013 
215.0 0.0382 
216.0 1.0 
217.0 0.1182 
218.0 0.9887
219.0 0.0896
220.0 0.0073 
END IONS

Example data can be found here: Example Data

Operation sequence

  • First, set the central IP and port.
  • Second, input query data.
  • Third, wait and view the result.

Interpretation of results

image-2.png

Clicking the query data will display the results. Clicking on a result will show a comparison of mass spectra. The compound structure will also be displayed.

Operation demonstration

Saving results

Result files will automatically be saved in the same folder as the FederEI.exe file.

The filename consists of a random number and the query time, designed to prevent overlapping results with the same name.

The file content includes the query results for all compounds. This .mgf file contains the following information:

smiles
compound_name
distance
origin_name
ms

SMILES, compound_name, and MS come from the corresponding compounds in the Library, while "distance" indicates the gap between the queried compound and the corresponding compound in the Library. "origin_name" is the name of the queried compound. If .csv or .txt file is used for the query, it corresponds to the filename; if an .mgf file is used, it corresponds to the original compound name.