The
interpretation of ion mobility coupled to mass spectrometry
(IM-MS) data to predict unknown structures is challenging and depends
on accurate theoretical estimates of the molecular ion collision cross
section (CCS) against a buffer gas in a low or atmospheric pressure
drift chamber. The sensitivity and reliability of computational prediction
of CCS values depend on accurately modeling the molecular state over
accessible conformations. In this work, we developed an efficient
CCS computational workflow using a machine learning model in conjunction
with standard DFT methods and CCS calculations. Furthermore, we have
performed Traveling Wave IM-MS (TWIMS) experiments to validate the
extant experimental values and assess uncertainties in experimentally
measured CCS values. The developed workflow yielded accurate structural
predictions and provides unique insights into the likely preferred
conformation analyzed using IM-MS experiments. The complete workflow
makes the computation of CCS values tractable for a large number of
conformationally flexible metabolites with complex molecular structures.
ZrO-biochar (ZrO-BC) nanocomposite was prepared by a modified sonochemical/sol-gel method. The physicochemical properties of the prepared nanocomposite were evaluated using scanning electron microscopy, energy-dispersive X-ray spectroscopy, X-ray fluorescence, Fourier transform infrared spectroscopy and Brunauer-Emmett-Teller model. The sonocatalytic performance of ZrO-BC was investigated in sonochemical degradation of Reactive Yellow 39 (RY39). The high observed sonocatalytic activity of the ZrO-BC sample could be interpreted by the mechanisms of sonoluminescence and hot spots. Parameters including ZrO-BC dosage, solution pH, initial RY39 concentration and ultrasonic power were selected as the main operational parameters and their influence on RY39 degradation efficiency was examined. A 96.8% degradation efficiency was achieved with a ZrO-BC dosage of 1.5g/L, pH of 6, initial RY39 concentration of 20mg/L and ultrasonic power of 300W. In the presence of OH radical scavengers, RY39 degradation was significantly inhibited, providing evidence for the key role of hydroxyl radicals in the process. The sonodegradation intermediates were identified using gas chromatography-mass spectroscopy and the possible decomposition route was proposed.
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