The program system MOLGEN-MS is devoted to computer aided molecular structure elucidation. MOLGEN-MS is mainly adapted to low resolution electron impact mass spectra but also includes tools which allow to process high resolution data and results from atomic analysis. Even information gained from IR or NMR interpretation can be added. MOLGEN-MS arose from the idea to provide a database independent tool for molecular structure elucidation in both chemical industry, research and education.
In the present version 1.0 MOLGEN-MS consists of the following main components
MSclass (mass spectra classification) predicts the presence or absence of substructures from low resolution mass spectra by multivariate classification methods. In the current version there exist 160 classifiers for 85 different substructures or more general structural properties.
ElCoCo (elemental composition computation) computes candidates for the molecular formula by recognition of interleaving isotope pattern in low resolution mass spectra.
Molin (molgen input converter) serves as interface between MSclass, ElCoCo and MOLGEN and allows user interaction during the elucidation process.
MOLGEN (molecular structure generator) is able to compute in an efficient and redundancy free way all the connectivity-isomers that correspond to the molecular formulae proposed by ElCoCo and which fulfill the substructure restrictions obtained from MSclass, prepared by Molin as graphical input.
ReNeGe (reaction network generator) constructs according to known ionisation- and fragmentation mechanisms the MS reaction networks for the structure candidates and investigates, how good the experimental spectrum can be fit by the theoretical isotope pattern of the virtual fragments.
MOLGEN-MS is written platform independent in C++. At the moment it is available as test version with a graphical user interface for Windows 95 / 98 / NT 4.0. MOLGEN-MS is not finished yet ! Take a look at the MOLGEN-MS flowchart to see which components are still in preparation.
