esimsa2D

Copyright Notice

esimsa2D is Copyright (C) 2000 Magnus Palmblad

esimsa2D 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.

This program 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 this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.

About esimsa2D

esimsa2D deconvolutes an LC-MS peak list based on mass differences between isotopic peaks and finds chromatographic maxima. esimsa2D handles overlapping and resolved isotopic distributions but does not model the isotopic distributions themselves.


Download esimsa2D here. (Right-click and choose "Save Link As...".)

Compiling esimsa2D

Compile esimsa2D with: gcc -o esimsa2D esimsa2D.c -lm

Using esimsa2D

Usage: esimsa2D <peaklist> <maximum charge> <output>

where <peaklist> is an undeconvoluted peak list from LC-MS (m/z, retention time and intensity), the <maximum charge> the maximum charge to be considered and <output> the file to which the deconvoluted mass list is written.


magnus.palmblad@gmail.com