ALSP

MassFragRules is a fragmentation rule induction algorithm. Probabilistic fragmentation rules are extracted from structure - spectrum pairs.

A basic version can be found in the download section of the project. The processed input format is MDL Mol for structures and tab delimited ASCII for spectra. The provided version is able to extract fragmentation rules from a series of spectra. No refinement is applied in this version, the original form of the extracted rules is stored. More details can be found in the following poster: Cs. Peltz, I. Kövesdi, K. Újszászy, L. Drahos, J. Dombi, Automated Interpretation of Mass Spectra by Incremental Learning of Probabilistic Fragmentation Rules, 17th Intenational Mass Spectrometry Conference, 2006, Prague (PDF)

The source is written in C++. Unfortunately the source is very uncommented and the variable names are mostly in Hungarian. A more commented version will be uploaded soon. Tested and compiled under GCC and MSVC 2003-2008.

The entire source of the project is written and maintained by Csaba Peltz. The software is distributed under GNU Lesser General Public License.