Copyright 2006-2012 The MZmine 2 Development Team
  
MZmine 2 is free software; you can redistribute it and/or modify it under the
terms of the GNU General Public License as published by the Free Software
Foundation; either version 2 of the License, or (at your option) any later
version.
 
MZmine 2 is distributed in the hope that it will be useful, but WITHOUT ANY
WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
A PARTICULAR PURPOSE. See the GNU General Public License for more details.
  
You should have received a copy of the GNU General Public License along with
MZmine 2; if not, write to the Free Software Foundation, Inc., 51 Franklin St,
Fifth Floor, Boston, MA 02110-1301 USA


INTRODUCTION

This package contains a modified version of MZmine 2. The modification allows the user to export the matrices of the peak shape correlation in samples. The modification is done by Joe Wandy, 2012.

The original MZmine 2 can be downloaded from http://mzmine.sourceforge.net/ .


CONTACT

Joe Wandy
j.wandy.1@research.gla.ac.uk


INSTRUCTIONS

To export the peak shape correlations:
1. Select "Peak list methods"/"Export/Import"/"Export correlations of peaks to CSV file"
2. Select the output directory, field separator for the tabulated text file(s) and the retention time window (in minutes).

The program creates one tabulated text file per each sample (peak list) with the following structure:
-Column 1: Mass-to-charge ratio (m/z) of the peak
-Column 2: Retention time (RT) of the peak (in minutes)
-Following columns: Peak shape correlations between peak i (rows) and peak j (columns j+2)

'NaN' entry in a file corresponds to a missing value when the pair of peaks has no overlap.

Otherwise, the functionality is identical to the original version of MZmine 2.