   

   Program : PROMEB v1.0 

   Date    : Jun 2015

   Author  : ABHINAV DUBEY 
             INDIAN INSTITUTE of SCIENCES, BANGALORE
             INDIA - 560012


This program is freely available for 'academic' and 'non-proft' purposes

on http://nrc.iisc.ernet.in/hsa/gft.htm




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If you are using our program, please cite the following paper

A pattern recognition based approach for identifying metabolites in NMR based metabolomics
Abhinav Dubey, Annapoorni Rangarajan, Debnath Pal, and Hanudatta Sastry Atreya
Analytical Chemistry Just Accepted Manuscript
DOI: 10.1021/acs.analchem.5b00990


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INSTRUCTIONS
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0. PROMEB requires Python 3 installed on system. Compiled for 32bit linux

1. Please find following files with this ReadMe file

   a) HMDB_CS.txt
   b) HMDBID_CS.txt
   b) Promeb


2. Please DO NOT change the file names. Keep the files in the same folder as Promeb

3. On executing Promeb, it asks for input filename. Then it asks for ouput filename. 
   Both can be at desired location

4. Each line of input file is a SPIN SYSTEM in the following format
   
   h1 c1 h2 c2 h3 c3 .... hn cn

  where h1, ... hn are the 1H chemical shift
        c1, ... cn are the 13C shemical shift 

  of peaks in 2D [13C, 1H] HSQC

5. The output is list of 30 metabolites (HMDB Ids) ranked according to relevance 
   along with the similarity score and metabolite name. 
   Lowest rank is more probable match for the input spin system.


6. An example input file named'Example_Input.txt' and corresponding output file named 'Example_Output.txt' 
   is available in this distribution

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