Figure 13.

MS-based compound identification paradigm. Mass spectrometrists mostly deal with unknown mass spectra that need structural assignments (spectrum-to-structure). New algorithms to understand fragmentations need to be developed with the help of the quantum chemical community. Since the development of Grimme’s QCEIMS method in 2013,²⁹⁰ it is now possible to predict 70 eV mass spectra using Born–Oppenheimer ab initio molecular dynamics directly from structures (structure-to-spectrum). Large chemical databases with millions of compounds can be used to predict high-quality theoretical mass spectra.