massXpert mass spectrometry package 1.7.0 (Default branch) |
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Saturday February 23, 2008. 03:25 AM FreshMeat
The massXpert software package is a mass
spectrometry environment for linear
(bio-)polymers. It inherits all the innovations of
GNU polyxmass. It allows the detailed definition
of new polymer chemistries in the XpertDef module.
These chemistry definitions are then used in the
desktop calculator-like mass calculator
(XpertCalc) and in the sophisticated polymer
sequence editor and (bio-)chemical/mass
spectrometric simulations module (XpertEdit).
Available simulations include polymer and monomer
chemical 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.
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