Macs in Chemistry

Insanely Great Science

More Spectroscopy Applications

Updated the Spectroscopy application page to include:-

massXpert:-
massXpert you actually have four programs in one :

1. With the XpertDef module you define brand new polymer chemistries (what are the atoms, what are the monomers that make the polymer, what are the chemical modifications that you might need to simulate biological or synthetic chemical reactions, what are the different ways you might need to cut a polymer sequence into pieces (chemical or enzymatic), what are the different ways that a small oligomer might fragment in the mass spectrometer's gas phase, and so on...
2. With the XpertCalc module, you get a desktop calculator that understands your polymer chemistry definitions as defined in XpertDef. The calculator allows any kind of chemical reaction and is infinitely programmable. Any calculation is recorded in a logbook that is exportable to put in the lab-book;
3. With the XpertEdit module, you get a sophisticated polymer sequence editor and a chemical center where a huge amount of simulations might be performed. Anything mass-related is virtually feasible in XpertEdit.
4. With the XpertMiner module, you will get (it is being implemented) a data mining center. You'll be able to drag and drop data from the mass spectra (in the form of m/z lists) and data from the simulations performed in the XpertEdit module. Once there, all the data will be available for comparison, arbitrary calculations like, say : "this list of m/z values should be applied the following mass increase" or "this list of m/z values should be appplied this reaction: -H+Na". The possibilities should be infinite.


Xchromatogram
A viewer for chromatography and mass spectrometry data in the AIA standard formats. AIA is the industry standard for chromatography data interchange, and in turn is based on the netCDF data format and libraries
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