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Full-Text Articles in Physical Sciences and Mathematics
Average Mass Scan Of The Total Ion Chromatogram Versus Percentage Chemical Composition In Multivariate Statistical Comparison Of Complex Volatile Mixtures, Niko Radulovic, Polina Blagojevic, Danielle Skropeta
Average Mass Scan Of The Total Ion Chromatogram Versus Percentage Chemical Composition In Multivariate Statistical Comparison Of Complex Volatile Mixtures, Niko Radulovic, Polina Blagojevic, Danielle Skropeta
Faculty of Science - Papers (Archive)
The analysis of complex volatile mixtures by gas chromatography-mass spectrometry (GC-MS) is a time-consuming process. It involves separation and identification of the components based on their retention times and fragmentation patterns, followed by determination of their relative percentages from integration of their peak areas. Herein we show that multivariate statistical analysis of the relative abundances of the m/z values obtained from the average mass scans (AMS) of the complex mixture is a faster and potentially more reliable method of assessing these mixtures. To achieve this, 15 model complex mixtures, were prepared comprising varying amounts of 10 different constituents. The AMS …
A Combined Experimental And Theoretical Study Of Ion Solvation In Liquid N-Methylacetamide, Haibo Yu, Christopher L. Mazzanti, Troy W. Whitfield, Roger E. Koeppe Ii, Olaf S. Andersen, Benoit Roux
A Combined Experimental And Theoretical Study Of Ion Solvation In Liquid N-Methylacetamide, Haibo Yu, Christopher L. Mazzanti, Troy W. Whitfield, Roger E. Koeppe Ii, Olaf S. Andersen, Benoit Roux
Faculty of Science - Papers (Archive)
Most current biomolecular simulations are based on potential energy functions that treat the electrostatic energy as a sum of pairwise Coulombic interactions between effective fixed atomic charges. This approximation, in which many-body induced polarization effects are included in an average way, is expected to be satisfactory for a wide range of systems, but less accurate for processes involving the transfer and partition of ions among heterogeneous environments. The limitations of these potential energy functions are perhaps most obvious in studies of ion permeation through membrane channels. In many cases, the pore is so narrow that the permeating ion must shed …
Assessing The Accuracy Of Approximate Treatments Of Ion Hydration Based On Primitive Quasichemical Theory, Benoit Roux, Haibo Yu
Assessing The Accuracy Of Approximate Treatments Of Ion Hydration Based On Primitive Quasichemical Theory, Benoit Roux, Haibo Yu
Faculty of Science - Papers (Archive)
Quasichemical theory (QCT) provides a framework that can be used to partition the influence of the solvent surrounding an ion into near and distant contributions. Within QCT, the solvation properties of the ion are expressed as a sum of configurational integrals comprising only the ion and a small number of solvent molecules. QCT adopts a particularly simple form if it is assumed that the clusters undergo only small thermal fluctuations around a well-defined energy minimum and are affected exclusively in a mean-field sense by the surrounding bulk solvent. The fluctuations can then be integrated out via a simple vibrational analysis, …