Software Bits Dev In House Use

This section is about the small development projects I start (and hopefully finish) when the need arises. Most often the aim of the project is to automate handling of mass spectrometry data or to ease analysis of mass spectrometry-related stuff.

  • Bruker Apex FT ICR spectrum acquisition methods
When exploring methods to enhance mass spec signal for proteins, a huge number of parameters might be changed and it is easy to loose sight of what change actually allowed to perform better. This program allow to perform a comparison of all the parameters of a given method, so that it will be easy to tell let's compare these two methods, one doing bad and the other one optimized to perform well.
Language: C++ code portable across all the platforms (Qt toolkit) <Get it>
  • CLIO / OPO-OPA infrared spectroscopy of mass-isolated ions
We use to acquire rather large data sets during IRMPD experiments with infrared light coming from a number of sources (CLIO or OPO-OPA). The mass data are exported from the proprietary format Bruker files (how we scientists like proprietary formats :-) with their software in the form of ascii files. Jean-Marie Teuler (of our lab) wrote a C++ program, SpectroMasse to extract fragmentation efficiency data from the ascii files. From these fragmentation efficiency data to the actual infrared spectrum of the ion of interest, there used to be an incredible amount of mouse clicking going on for a quarter of an hour (just kidding, but not by a lot:-). When I was first taught to perform all these spreadsheet tasks, with the mouse desperately clicking around, creating columns, asking for plots, doing least squares regressions... I was caught with a sense of dread. Me hating clicking around (and not using Microsoft nor Apple proprietary stuff :-), had to find a simple solution to that problem. I wrote some scripts that would perform all the tasks in two seconds in a non-destructively manner, offering to the users the exact same data that needed all that clicking around. In the meanwhile I got to ask tons of question to my respected teacher, Philippe Maître who set up the IRMPD facility in our lab along with other colleagues (from the top of my head, Joël Lemaire and the physicist Jean-Michel Ortega).
Language Python 2.7 code portable across GNU/Linux and M$-Windows (py2exe proved remarkably useful in the M$ context) <Get it>


Free Software


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