This is the first post on the MionChrom blog. Here you will find information of updates and information of how to use the software. As our time is limited we can’t answer all the questions.
MionChrom is an open-sourced and free chromatographic integrator for calculations of stable isotopes for carbon on chromatograms from gas chromatography combustion isotope ratio mass spectrometry (GC-C-IRMS).
The software is programmed in Java, a cross-plattform language. The exetuable is a *.jar file, so for it to run on Mac or Linux you need to make a shell. Or you can start the program by command line by entering the folder of the program and write “java –jar MionChrom.jar”. On windows system you should be able to just double click the MionChrom jar-file. Select the method you want to use, and select a testfile to auto-integrate.
The project is published under General Public License 3 (GPL, http://en.wikipedia.org/wiki/GNU_General_Public_License ): So you are free to modify and redistribute the work as your own as long as the derivatives is published under GPL and credits are given to the origins of the work. Also GPL assures that the source code is made available for all users. And protects the coder as it gives no warranty to the end-users.
Download the software here: http://sourceforge.net/projects/mionchrom/files/
Mionchrom 2.0 is the latest stable version.
MionChrom 2.1 got some pretty neat Approximation procedures of peaks
See a short demonstration on YouTube of MionChrom 2.1: http://www.youtube.com/watch?v=HJOVMy2nprA
Regarding support: Also log on Facebook: https://www.facebook.com/groups/mionchrom/
Since my time to spare to this project have gotten pretty slim recently, I have made a small list for others to continue the work. I will continue with this project when I get a sudden inspiration. But nothing stops you to just rip off the sourcecode, make your own software suits based on MionChrom. Just follow the GPL rules.
Suggestions to further work:
– NetCDF as default save format. Now the project is using object serialization to save the batches of chromatograms.
– Implement other stable isotope calculation procedures like hydrogen or sulphur. Currently the project only supports stable carbon isotopes.
– Auto-save function. The auto-save on MionChrom 2.1 isn’t working properly.
– Better identification system for peaks. Currently the project is using linear approximation of retention times through a model.
– Implement other approximation methods of peaks. Currently only supports Simple Exponential Modified Gaussians, Bi-Gaussians, Gaussian-Lorentzians functions. Use the Apache Commons Maths very useful optimization suit to do this. If you could do some partial derivatives for me I can help implementing the functions for you (I used WolframAlpha.com, but it got a time limit for calculations now)
Please feel free to post questions and comments below.