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In today’s talk at ASMS 2016 in San Antonio, we will present quantum chemical methods for the prediction of CID/HCD mass spectra - the first ever attempt of its kind. Hopefully, one day mass spectral databases of molecules with a mol. mass less than 200-250 will be created in this fashion, and perhaps this talk will mark the beginning of a new strategy in analyzing compounds.

8 juin 2016163 vues