MS_Blackjack is a program to predict organic substances ion peak formulas in mass spectrometry from exact or nominal mass, systematically sampling heuristically defined chemical spaces. Formulas are systematically generated within a space defined by a number of carbon and hydrogen atoms plausible for an organic molecule. This assumption can be broadened to include more chemical species (-ext keyword) or completely removed to sample all possible combinatorial space (-wild keyword). It is possible to define which elements should make up the molecule (-only keyword) and it is possible to manually input a molecular fragment as a starting guess for constructing the formula (-hint keyword). The code can be interfaced with NIST mass spectral library (https://webbook.nist.gov/chemistry/form-ser/) to confront results with empirical spectra (-nist keyword).
MS_Molecular_Ion_Split is a script to generate a histogram of the pattern of a molecular ion in mass spectrometry, given its formula. Isotopic abundances are used to estimate ratios between different isotopes of ions and the emerging pattern can help to differentiate molecules.
Terminal interface
Molecular ion pattern
- Nicolò Tampellini - [email protected]
- Alessandro Brusa - [email protected]
MS_Blackjack and MS_Molecular_Ion_Split are available under the MIT license. See the LICENSE file for more info.