For Bromine, the program would be able to go though each of the m/z's in the full scan, add 1.99795 (difference in mass between 79Br and 81Br) to that m/z, determine the intensity ratio between of the initial m/z and the m/z+1.99795 to confirm that ratio is 51:49?
Example:
The m/z of 572.0412 (C37H17[79]BrO2) is present in the spectrum, the program adds 1.99795 and obtains 574.03915 (C37H17[81]BrO2), then applies a 10 ppm window, and searches for the presence of an m/z between 574.0334 and 574.0449. If it finds an m/z between those two values in the spectrum the program then takes the ratio of the intensities and compares it to the bromine isotope ratio (51:49) to confirm the match.
At the end, the program generates a list of m/z's that meet these criteria.
Noel,
Thank you for your reply. Expanding the capability of this program/search to multiple halogen atoms would be a great feature. This was just an example geared toward my project. The compounds I am looking for only contain a single bromine atom.
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