The massXpert software package is a massspectrometry environment for linear(bio-)polymers. It inherits all the innovations ofGNU polyxmass. It allows the detailed definitionof new polymer chemistries in the XpertDef module.These chemistry definitions are then used in thedesktop calculator-like mass calculator(XpertCalc) and in the sophisticated polymersequence editor and (bio-)chemical/massspectrometric simulations module (XpertEdit).Available simulations include polymer and monomerchemical modifications, polymer sequence cleavage,gas-phase fragmentation, m/z ratio calculations,and more.License: GNU General Public License (GPL)Changes:
This release fixes a serious crash when computing the elemental composition of a polymer sequence that bore a formula-defined modification as opposed to selecting a modification from the list. This bugfix triggered a wave of code cleanup and the coding of a new, more robust way of modifying the polymer sequence. The polymer sequence file format changed, but older formats are handled with a versioning scheme that was coded in this release.