At HighChem, we have been collating fragmentation mechanisms published in all the available printed media dedicated to mass spectrometry for a number of years and these have been entered into our computer system. Each reaction, along with the chemical structures, has been manually drawn in Reaction Editor and saved in the HighChem Fragmentation Library™, which currently contains around 100.000 individual reactions. Fragmentation pathways are accompanied with complementary information such as the title, authors and source of the information. This library collection serves as a knowledge base for the prediction of fragmentation pathways from user provided structures.

To ensure the data is of the highest quality, fragmentation mechanisms have been rigorously evaluated in two stages: manual and automatic. The manual evaluation includes accuracy and plausibility assessments of reaction mechanisms and consistency checking between fragment masses and peak m/z values, if the spectrum was available. The automatic evaluation includes simple element, charge and radical consistency checks on both sides of the reaction, in addition to newly developed algorithms for complex electron mapping that has revealed formally erroneous mechanisms. Numerous problems and errors regarding mechanisms were uncovered by both stages and either appropriate corrections were made, or these mechanisms were excluded from the library.

Please note that HighChem owns all the intellectual property rights regarding reactions data and reaction drawings in the HighChem Fragmentation Library™ and they may not be copied, translated, distributed, published or used in connection with other systems without  the written approval of HighChem, Ltd., Slovak Republic.

HighChem Fragmentation Library™ and Fragmentation Library™ are trademarks of HighChem, Ltd., Slovak Republic