MASS SPECTROSCOPIC STUDY OF BIS-CARBAMATE MEE-1 BY IN SILICO METHOD
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Abstract. In organic chemistry, mass spectrometry (MS) is the method most often used to identify and study the structures of substances. Because this typically involves matching a given MS spectrum to an experimentally derived reference spectral library, this approach is limited by the coverage and size of such libraries. These experimental libraries can be greatly expanded by predicting MS spectra of unknown chemical structures to create computational reference spectral libraries. In this research work, the bis-carbamate we synthesized was calculated in these libraries and will serve in the future for comparison with data obtained from the MS spectrometer.
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