SmetSearch

Program download

SmetSearch is available from here. SmetSearch.

The demo files can be downloaded from here. Demo files.

The source code (.NET) can be downloaded from here. Source code.

Objective

This project is to develop the formula 'identification' method by ultrahigh resolution MS instrument (we used FT-ICR). The point of this program is to utilize two type of data; 1) fully labeled (in our case, by 34S) biological samples; and 2) non-labeled samples as the control. The program generates formula candidates by means of non-labeled biological datum in combination with the strict mass tolerance (less than 2 mDa). The 34S labeled datum is used to check the 'metabolite peak shift' derived from its labeled element with respect to the formula candidates. The users can quickly perform the metabolite screenings from living organisms of interest.

Limitation:
1) The program needs two type 'direct infusion MS' data; 1) a 34S labeled biological dadum 2) a non-labeled sample datum.
2) The current SmetSearch program accepts the ASCII format file exported from Brucker DataAnalysis software.

Therefore, we produce the source code itself and please let us (hiroshi.tsugawa@riken.jp) know if you are using the different instrument (ex. Orbitrap or QTOF). We can help you as much as possible.

Please cite

  • Automation of chemical assignment for identifying molecular formula of S-containing metabolites by combining metabolomics and chemoinformatics with 34S labeling. Metabolomics, 12:168, 2016 [Springer link]

Overview of SmetSearch program

Main window
Graphical user interface of SmetSearch is simply developed for checking raw infusion MS spectra. The user can import two data, i.e. a labeled datum and a non-labeled datum. The result is generated in the same directory as the above files.

Quick tutorial of the SmetSearch program
1. Select a file of non-labeled datum from 'Browse'.* From 'Load', you can see raw MS spectra.
2. Select a file of labeled datum from 'Browse'.* From 'Load', you can see raw MS spectra.
3. Click analysis.
4. The output will be generated in the same directory as the above files.

Result

The program generates up to five candidates for a metabolite peak with the identification level as follows.
Level 1. Finding 34S isotopic ions (M+2) in non-labeled sample, AND finding the peak shift in labeld sample, AND reported in metabolome databases.
Level 2. Finding 34S isotopic ions (M+2) in non-labeled sample, AND finding the peak shift in labeld sample, AND unreported in metabolome databases.
Level 3. Cannot find 34S isotopic ions (M+2) in non-labeled sample, AND finding the peak shift in labeld sample, AND reported in metabolome databases.
Level 4. Cannot find 34S isotopic ions (M+2) in non-labeled sample, AND finding the peak shift in labeld sample, AND unreported in metabolome databases.
Level 5. Finding 34S isotopic ions (M+2) in non-labeled sample, AND cannot find the peak shift in labeld sample, AND reported in metabolome databases.
Level 6. Finding 34S isotopic ions (M+2) in non-labeled sample, AND cannot find the peak shift in labeld sample, AND unreported in metabolome databases.
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