GNU polyxmass: a software framework for mass spectrometric simulations of linear (bio-)polymeric analytes

Background: Nowadays, a variety of (bio-)polymers can be analyzed by mass spectrometry. The detailed interpretation of the spectra requires a huge number of "hypothesis cycles", comprising the following three actions 1) put forth a structural hypothesis, 2) test it, 3) (in)validate it. This timeconsuming and painstaking data scrutiny is alleviated by using specialized software tools. However, all the software tools available to date are polymer chemistry-specific. This imposes a heavy overhead to researchers who do mass spectrometry on a variety of (bio-)polymers, as each polymer type will require a different software tool to perform data simulations and analyses. We developed a software to address the lack of an integrated software framework able to deal with different polymer chemistries. Results: The GNU polyxmass software framework performs common (bio-)chemical simulations

• Type: Journal
• Year: 2006
• Where: BMCBI
• Authors: Filippo Rusconi
• Keywords: BMCBI 2006, Mass Spectrometry, Polymer Chemistries, Software Tool