Mass spectrometry isotope patterns

These scripts are used to predict and solve mass spectrometery isotope abundancies. There are two scripts, one for calculating and plotting isotope distributions for the mass peak and the second to take a mass and iteratively solve to calculate possible formula for this mass. Both scripts require a dictionary file containing isotope abundances for each element.

The isotope pattern script should be called without arguments, having edited the file to set the mol variable to the molecule of interest.

python ms_pattern.py 

ms_pattern.py (python) ↓

The mass solver script should be called with an argument of the mass for the molecular ion peak.

python ms_solve.py 720

ms_solve.py (python) ↓

For both files a dictionary file containing isotope abundancies is required. There are two versions of this file. The first contains abundances for C,H,O and N only. The second includes all elements (H to UUo). When using the dictionary file, you are strongly advised to only include the abundance values for elements which are likely to be found in your molecule. Running the script with all elements will be computationally intensive and is likely to return an excessively large number of results, many of which would be chemically implausable.

isotope_data.py (python) ↓

isotope_data_all.py (python) ↓