Масс-спектрометрия и методы очистки
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Foreseeing Silico Electron Ionization Mass Spectra Utilizing Quantum Science

John Furdui

Compound distinguishing proof by mass spectrometry needs reference mass spectra. Here, we test quantum science techniques to produce in silico EI mass spectra by joining sub-atomic elements with factual strategies. To test the precision of forecasts, in silico mass spectra of little particles were created and contrasted with test spectra from the NIST mass otherworldly library. Natural oxygen intensifies had a lower coordinating with exactness, while calculation time dramatically expanded with sub-atomic size. The boundary space was tested to build expectation exactness including starting temperatures, the quantity of MD directions and effect abundance energy