Retainer Help

Introduction

The is a simple desktop application for assigning Kegg IDs to MS peaks on the basis of both mass and retention time. It requires an appropriate reference file be loaded each time data are analysed.

File Formats

Both Reference and Data files derived from Excel files should be saved as tab-separated text (not csv). Initial identifier lines must be removed.

Reference File. Each line should have the following fields in the order specified: mass [tab] name [tab] retention time (min) [tab] Kegg ID.

Data File. Each line should have the following fields in the order specified: mass [tab] retention time (sec) [tab] 'other data'. The 'other data' following the first two fields can be in any format as it is not parsed by the application but returned, unaltered, in the output file.

Instructions

1. Select 'Load Reference File' from the File menu, and navigate to and load your reference file. You will receive feedback in the text area when the file has loaded.
2. Select 'Load Data File' from the File menu, and navigate to and load a file containing experimental data. You will receive feedback in the text area when the file has loaded.
3. Select the desired degree of correspondence between experimental and reference values for mass (ppm) and retention time (%).
4. Press the 'Process' button. You will receive feedback in the text area when the comparison has finished. This may take a few seconds, depending on the speed of your machine and the size of the file.
5. Select 'Save File' from the File menu to save a version of the original data file with each line prefixed by a compound name and Kegg ID, or an indication that none corresponding could be found. The output text file (which may be assigned a new name) has Unix line-endings, but may be imported into many applications which are able to handle such tab-separated text (including Excel for both Windows and Mac).

Feedback

Contact the author, David P. Leader, at david.leader@gla.ac.uk to report bugs or request new features.