@article {GE2020121880,
	title = {Data-driven development of liquid chromatography-mass spectrometry methods for combined sample matrices},
	journal = {Talanta},
	volume = {224},
	year = {2021},
	pages = {121880},
	abstract = {<p>Herbal medicine formulas (HMFs), the combinations of two or more herbal medicine (HM) ingredients required in a single prescription, are a typical kind of combined sample matrices. LC-MS is a powerful platform for the analyses of such complex samples. The optimization of separation conditions may require a lot of experiments, because multiple analytes need to be separated from a plethora of possible interfering compounds in the sample mixture containing different herbal medicines. To greatly reduce the complexity needed for the optimization of separation conditions, this work proposes a data-driven approach for the systematic development of LC-MS methods for HMFs, using six HMFs created from four HMs (Atractylodis Macrocephalae Rhizoma, Paeoniae Radix Alba, Corydalis Rhizoma and Ophiopogonis Radix) as case-studies. In this approach, the chromatographic peak parameters (like retention times) of the analytes and interfering compounds under different separation conditions were extracted from the LC-MS database of the HMs. Then data-driven models between the chromatographic peak parameters and the separation parameters were built with machine learning methods (r \&gt; 0.996 for all the compounds) and used to predict the chromatographic peaks of the analytes and interfering compounds in HMF analyses. Based on the predictions, all of the separation parameters were optimized without any previous experiments on the HMFs. In the validation experiments for the six HMFs, all of the analytes were well separated. The data-driven approach demonstrated enables systematic and rapid development of LC-MS methods for HMFs, and the separation conditions can be efficiently adjusted for different analytes.</p>},
	keywords = {Artificial neural network, Data-driven, Herbal medicine formula, Least squares support vector machine, Liquid chromatography-mass spectrometry, MONTE-CARLO SIMULATION},
	issn = {0039-9140},
	doi = {https://doi.org/10.1016/j.talanta.2020.121880},
	url = {http://www.sciencedirect.com/science/article/pii/S0039914020311711},
	author = {Zhiwei Ge and Kuanyong Zhang and David D. Y. Chen and Binjun Yan}
}
@article {384,
	title = {Affinity capillary electrophoresis using a low-concentration additive with the consideration of relative mobilities},
	journal = {Analytical Chemistry},
	volume = {74},
	number = {8},
	year = {2002},
	note = {ISI Document Delivery No.: 541BPTimes Cited: 24Cited Reference Count: 28},
	month = {Apr},
	pages = {1903-1914},
	type = {Article},
	abstract = {Most affinity studies in capillary electrophoresis assume that the analyte concentration is much smaller than the additive concentration so that the migration of the analyte has no effect on the concentration of the additive in the capillary. However, in most medium- to high-affinity interactions, the additive concentration has to be kept rather low to observe the changes in analyte mobility before saturation is reached. In this paper, a mathematical model is developed to describe the migration behavior of the analyte in a system where the complex formed becomes concentrated to levels much greater than the original concentration of the additive due to the differences in the mobilities of the analyte, additive, and complex. The analyte is flurbiprofen, the additive is transthyretin, and the stoichiometry of the reaction between the two is 1:2. This study also provides a new algorithm to determine medium- to high-affinity binding interaction constants by CE.},
	keywords = {BINDING, CONSTANTS, DRUG-PROTEIN, ERROR PROPAGATION, LIGANDS, MONTE-CARLO SIMULATION, RANGE, RECTANGULAR HYPERBOLAE, SURFACE-PLASMON RESONANCE, TRANSTHYRETIN},
	isbn = {0003-2700},
	url = {<Go to ISI>://000174965600022},
	author = {Galbusera, C. and Thachuk, M. and De Lorenzi, E. and Chen, D. D. Y.}
}
@article {531,
	title = {Numerical study of a direct current plasma sheath based on kinetic theory},
	journal = {Physics of Plasmas},
	volume = {9},
	number = {2},
	year = {2002},
	note = {ISI Document Delivery No.: 514CHTimes Cited: 8Cited Reference Count: 43},
	month = {Feb},
	pages = {691-700},
	type = {Article},
	abstract = {A fully kinetic theory model was developed to study plasma properties of the sheath of a direct current glow discharge. This model includes a direct numerical solution of the Boltzmann equations for electron and ion distribution functions with a self-consistent electric field obtained from the Poisson equation. The calculated profiles of density, drift velocity, temperature, and electric potential were used to show the structure of the plasma sheath. The results of the direct numerical solution were compared with a particle-in-cell Monte Carlo simulation. It was also demonstrated that for a small Debye length to the ion mean-free path ratio, results obtained using the continuum sheath model, which includes two parameters, can be matched to the kinetic theory simulations. (C) 2002 American Institute of Physics.},
	keywords = {BOHM CRITERION, CATHODE FALL, COLLISIONAL, ELECTRON MOTION, HELIUM, IONS, MODEL, MONTE-CARLO SIMULATION, RF GLOW-DISCHARGES, SHEATH, TRANSITION},
	isbn = {1070-664X},
	url = {<Go to ISI>://000173418700039},
	author = {Vasenkov, A. V. and Shizgal, B. D.}
}
@article {530,
	title = {Self-consistent kinetic theory of a plasma sheath},
	journal = {Physical Review E},
	volume = {65},
	number = {4},
	year = {2002},
	note = {ISI Document Delivery No.: 544FBTimes Cited: 8Cited Reference Count: 35Part 2B},
	month = {Apr},
	pages = {9},
	type = {Article},
	abstract = {A fully kinetic theory model of the sheath of a dc glow discharge is presented. This model includes a direct numerical solution of Boltzmann equations for the spatial and velocity dependence of the electron and Ar+ distribution functions with a self-consistent electric field calculated from the Poisson equation. The solution is obtained using a collocation method that employs Legendre quadrature points for both angular and spatial variables, and nonclassical speed quadrature points for velocity. The results of the steady state direct numerical solution are compared with a particle-in-cell Monte Carlo simulation. As anticipated, it is found that the space- and energy-dependent ion distribution function varies strongly with a decrease in the ratio of the Debye length to the ion mean free path.},
	keywords = {COEFFICIENTS, COLLISIONLESS PLASMA, IONS, MODEL, MONTE-CARLO SIMULATION, MOTION, NEUTRALS, PRESHEATH, TRANSITION},
	isbn = {1063-651X},
	url = {<Go to ISI>://000175146600014},
	author = {Vasenkov, A. V. and Shizgal, B. D.}
}
@article {5087,
	title = {Host-guest binding of simple cavitands in water},
	journal = {Chemical Communications},
	number = {24},
	year = {2001},
	note = {ISI Document Delivery No.: 507TGTimes Cited: 15Cited Reference Count: 37},
	month = {Dec},
	pages = {2680-2681},
	type = {Article},
	abstract = {Simple water soluble cavitands were prepared and the thermodynamics of their binding with neutral guests in water is reported.},
	keywords = {AQUEOUS-SOLUTION, COMPLEXATION, ERROR PROPAGATION, INDUCED-FIT, MEDIA, molecular recognition, MONTE-CARLO SIMULATION, NMR CHEMICAL-SHIFTS, RECTANGULAR HYPERBOLAE, SOLUBLE RESORCIN<4>ARENE},
	isbn = {1359-7345},
	url = {<Go to ISI>://000173044900077},
	author = {Gui, X. and Sherman, J. C.}
}
@article {4316,
	title = {The coupling of electron thermalization and electron attachment in CCl4/Ar and CCl4/Ne mixtures},
	journal = {Journal of Chemical Physics},
	volume = {108},
	number = {4},
	year = {1998},
	note = {ISI Document Delivery No.: YR488Times Cited: 11Cited Reference Count: 61},
	month = {Jan},
	pages = {1587-1600},
	type = {Article},
	abstract = {The relaxation of a nonequilibrium distribution of electrons in a mixture of CCl4 with either Ar or Ne is studied. In this paper, electron-CCl4 and electron-inert gas elastic collisions, vibrationally inelastic collisions between electrons and CCl4, as well as the electron attachment reaction with CCl4, are included in the analysis. The time dependent electron energy distribution function is determined from the Boltzmann equation and the energy relaxation times are determined. The coupling of the thermalization process and the attachment process are discussed in detail. The results from the calculations are analyzed analogous to experimental studies, and the methodology of the experimental reduction of the data is studied. (C) 1998 American Institute of Physics.},
	keywords = {ARGON, CONDUCTIVITY, CROSS-SECTIONS, DEGRADATION, development, FIELD DEPENDENCE, MONTE-CARLO SIMULATION, RARE-GAS MODERATORS, SF6, SWARM, TRANSPORT},
	isbn = {0021-9606},
	url = {<Go to ISI>://000071500300035},
	author = {Kowari, K. and Leung, K. and Shizgal, B. D.}
}
