B Substructures for MS classifiers

We describe the structural properties (SP) that MSclass [318] uses in order to classify mass spectra. MSclass comprises classifiers for altogether 85 different SP, and for each of these properties there are up to 4 classifiers available. 

The SP are identified by a long name, consisting of up to 10 characters. In addition there is a description and a graphic given for each SP. The 85 SP are collected in 5 categories  

The SP are listed in alphabetical order. The information agrees with the descriptions in the handbook of classifiers [317] for MSclass and is approved by the authors of the handbook. 

In order to use the results of classification for a generator such as MOLGEN, the SP have to be described by restrictions that can be used by the generator. For this purpose the structural information on the arithmetical and the topological level had to be encoded in a format that can be understood by MOLGEN-MS. 

On the arithmetical level the description uses in particular intervals for the occurrence numbers of atoms, on the topological level substructures can be logically combined and used by MOLGEN as structural restrictions. 

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