Designed for computer-aided fragmentation analysis, MS Fragmenter allows users to determine possible fragmentation and rearrangement schemes for organic molecules in an easy-to-use interface
Advanced Chemistry Development says the release of MS Fragmenter version 8.0 has generated an affirmative response from users, including Patrick Arpino, president of the analytical chemistry division of the Societe Francaise de Chimie (SFC).
The program follows generic fragmentation rule parameters, and can mimic different ionisation techniques ranging from the classical electron ionisation to low energy protonation techniques such as electrospray ionisation (ESI) or atmospheric pressure chemical ionisation (APCI).
New data reporting features in version 8.0 make it possible to create data reports for a single fragment, fragmentation branch, or entire fragmentation pathway that include structure, exact masses, formula, and fragment annotation, as well as a report of formula losses for fragmentation reactions.
Dr Arpino claims of version 8.0: "I found MS Fragmenter 8.0 to be both intuitive and useful.
"It avoids the common mistakes of arithmetic errors and incorrect charge accounts when predicting dissociation pathways.
"The analyst is not left in a passive attitude, as he or she must use prior knowledge and expertise of basic MS rules to select the most probable fragments and structures".
As illustrated by Arpino, this software cannot replace the judgment of the mass spectrometrist in complex cases, but it can act as an expert-level assistant that gives experts a head-start on characterisation, and at the same time enables non-experts to better understand the fragmentation phenomena they observe in their experiments.
