Retention modeling and simultaneous optimization of pH value and gradient steepness in RP-HPLC using feed-forward neural networks

A novel approach is proposed for the simultaneous optimization of mobile phase pH and gradient steepness in RP-HPLC using artificial neural networks. By presetting the initial and final concentration of the organic solvent, a limited number of experiments with different gradient time and pH value of mobile phase are arranged in the two-dimensional space of mobile phase parameters. The retention behavior of each solute is modeled using an individual artificial neural network. An "early stopping" strategy is adopted to ensure the predicting capability of neural networks. The trained neural networks can be used to predict the retention time of solutes under arbitrary mobile phase conditions in the optimization region. Finally, the optimal separation conditions can be found according to a global resolution function. The effectiveness of this method is validated by optimization of separation conditions for amino acids derivatised by a new fluorescent reagent.

Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule

The structures, properties and electron transfer reactivity of the ClO/ClO- coupling system are studied in this paper at ab initio (UHF and UMP2) levels and the Density Functional Theory (DFT: UB3LYP, UB3P86, UB3PW91) levels employing 6311 + G(3df) basis set and on the basis of the Golden-rule of the time-dependent perturbation theory. Investigations indicate that the results obtained using the UB3LYP method employing 6-311 + G(3df) basis set is in excellent agreement with the experiment. For this coupling system, six stable coupling modes have been found which correspond to six different encounter complexes and denote six different electron transfer mechanism: four O-O directly linked structures (one collinear: D-h, one anti-parallel: C-s, two twist: C-2) and two Cl-O linked structures (cis- and anti- C-s structures). The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated for the electron transfer reactions via these six different mechanism at the UB3LYP/6-311 + G(3df) level, and then the electron transfer rates are determined at the same level. The most favorable coupling mode to the electron transfer is the anti-parallel mechanism. The averaged electron transfer rate is about 5.58 X 10(11) M-1 s(-1). It is also implied that the B3LYP method can give more reasonable results for the electron transfer reactivity of this system. (C) 2003 Elsevier B.V. All rights reserved.

Optimal specificity and function for flexible biomolecular recognition

Biomolecular associations often accompanied by large conformational changes, sometimes folding and unfolding. By exploring an exactly solvable model, we constructed the free energy landscape and established a general framework for studying the biomolecular flexible binding process. We derived an optimal criterion for the specificity and function for flexible biomolecular binding where the binding and conformational folding are coupled.

Optimal specificity and function for flexible biomolecular recognition

Biomolecular associations often accompanied by large conformational changes, sometimes folding and unfolding. By exploring an exactly solvable model, we constructed the free energy landscape and established a general framework for studying the biomolecular flexible binding process. We derived an optimal criterion for the specificity and function for flexible biomolecular binding where the binding and conformational folding are coupled.

Energy landscape theory, funnels, specificity, and optimal criterion of biomolecular binding

We study the nature of biomolecular binding. We found that in general there exists several thermodynamic phases: a native binding phase, a non-native phase, and a glass or local trapping phase. The quantitative optimal criterion for the binding specificity is found to be the maximization of the ratio of the binding transition temperature versus the trapping transition temperature, or equivalently the ratio of the energy gap of binding between the native state and the average non-native states versus the dispersion or variance of the non-native states. This leads to a funneled binding energy landscape.

Theoretical estimation of thermodynamic properties of the system PS/PPO on the basis of modified combining rule of Sanchez-Lacombe lattice fluid model

The three scaling parameters described in Sanchez-Lacombe lattice fluid theory (SLLFT), T*, P* and rho* of pure polystyrene (PS), pure poly(2,6-dimethyl-1,4-phenylene oxide) (PPO) and their mixtures are obtained by fitting corresponding experimental pressure volume-temperature data with equation-of-state of SLLFT. A modified combining rule in SLLFT used to match the volume per mer, v* of the PS/PPO mixtures was advanced and the enthalpy of mixing and Flory-Huggins (FH) interaction parameter were calculated using the new rule. It is found that the difference between the new rule and the old one presented by Sanchez and Lacombe is quite small in the calculation of the enthalpy of mixing and FH interaction parameter and the effect of volume-combining rule on the calculation of thermodynamic properties is much smaller than that of energy-combining rule. But the relative value of interaction parameter changes much due to the new volume-based combining rule. This effect can affect the position of phase diagram very much, which is reported elsewhere [Macromolecules 34 (2001) 6291]

A rule to design high spin molecules with hetero-spin centers

The series of biradicals with m-phenylene coupling unit and hetero-spin centers were calculated compared with those possessing home-spin centers using AM1-CI method. A simple rule was proposed to design high spin molecules with ferromagnetic coupling unit and hetero-spin centers. Two neutral (or charged) hetero-spin centers resulted in high spin ground state, one neutral and another charged hetero-spin centers correspond to low spin ground state. The latter was ascribed to the huge splitting of two partially occupied molecular orbitals.

Comparison of photobioreactors and optimal light regime for rapid vegetative propagation of transgenic Undaria pinnatifida gametophytes

BACKGROUND: Previously, tachyplesin gene (tac) has been successfully transferred into Undaria pinnatifida gametophytes using the method of microprojectile bombardment transformation. The objectives of this study were to compare and evaluate the performance of bubble-column and airlift bioreactors to determine a preferred configuration of bioreactor for vegetative propagation of transgenic U. pinnatifida gametophytes, and to then investigate the influence of light on vegetative propagation of these gametophytes, including incident light intensity, photoperiod and light quality to resolve the problems of rapid vegetative propagation within the selected bioreactor. RESULTS: Experimental results showed that final dry cell density in the airlift bioreactor was 12.7% higher than that in the bubble-column bioreactor under the optimal aeration rate of 1.2 L air min(-1) L-1 culture. And a maximum final dry cell density of 2830 mg L-1 was obtained within the airlift bioreactor using blue light at 40 mu mol m(-2) s(-1) with a light/dark cycle of 14/10 (h). Polymerase chain reaction (PCR) analysis indicated that genes (bar and tac) were not lost during rapid vegetative propagation within the airlift bioreactor. CONCLUSION: The airlift bioreactor was shown to be much more suitable for rapid vegetative propagation of transgenic U. pinnatifida gametophytes than the bubble-column bioreactor in the laboratory. The use of blue light allows improvement of vegetative propagation of transgenic U. pinnatifida gametophytes. (C) 2009 Society of Chemical Industry

Optimal light regime for the cultivation of transgenic Laminaria japonica gametophytes in a bubble-column bioreactor

Fluctuating light intensity had a more significant impact on growth of gametophytes of transgenic Laminaria japonica in a 2500 ml bubble-column bioreactor than constant light intensity. A fluctuating light intensity between 10 and 110 mu E m(-2) s(-1), with a photoperiod of 14 h:10 h light:dark, was the best regime for growth giving 1430 mg biomass l(-1).

Algorithm Studies on How to Obtain a Conditional Nonlinear Optimal Perturbation (CNOP)

The conditional nonlinear optimal perturbation (CNOP), which is a nonlinear generalization of the linear singular vector (LSV), is applied in important problems of atmospheric and oceanic sciences, including ENSO predictability, targeted observations, and ensemble forecast. In this study, we investigate the computational cost of obtaining the CNOP by several methods. Differences and similarities, in terms of the computational error and cost in obtaining the CNOP, are compared among the sequential quadratic programming (SQP) algorithm, the limited memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm, and the spectral projected gradients (SPG2) algorithm. A theoretical grassland ecosystem model and the classical Lorenz model are used as examples. Numerical results demonstrate that the computational error is acceptable with all three algorithms. The computational cost to obtain the CNOP is reduced by using the SQP algorithm. The experimental results also reveal that the L-BFGS algorithm is the most effective algorithm among the three optimization algorithms for obtaining the CNOP. The numerical results suggest a new approach and algorithm for obtaining the CNOP for a large-scale optimization problem.

Diel vertical migration of zooplankton following optimal food intake under predation

A model is developed to investigate the trade-offs between benefits and costs involved in zooplanktonic diel vertical migration (DVM) strategies. The 'venturous revenue' (VR) is used as the criterion for optimal trade-offs. It is a function of environmental factors and the age of zooplankter. During vertical migration, animals are assumed to check instantaneously the variations of environmental parameters and thereby select the optimal behavioral strategy to maximize the value of VR, i.e. taking up as much food as possible with a certain risk of mortality. The model is run on a diel time scale (24 h) in four possible scenarios during the animal's life history. The results show that zooplankton can perform normal DVM balancing optimal food intake against predation risk, with the profile of DVM largely modified by the age of zooplankter.

Size dependence of biomass spectra and abundance spectra: the optimal distributions

Based on the hypothesis of self-optimization, we derive four models of biomass spectra and abundance spectra in communities with size-dependent metabolic rates. In Models 1 and 2, the maximum diversity of population abundance in different size classes subject to the constraints of constant mean body mass and constant mean respiration rate is assumed to be the strategy for ecosystems to organize their size structure. In Models 3 and 4, the organizing strategy is defined as the maximum diversity of biomass in different size classes without constraints on mean body mass and subject to the constant mean specific respiration rate of all individuals, i.e. the average specific respiration rate over all individuals of a community or group, which characterizes the mean rate of energy consumption in a community. Models 1 and 2 generate peaked distributions of biomass spectral density whereas Model 3 generates a fiat distribution. In Model 4, the distributions of biomass spectral density and of abundance spectral density depend on the Lagrangian multipler (lambda (2)). When lambda (2) tends to zero or equals zero, the distributions of biomass spectral density and of abundance spectral density correspond to those from Model 3. When lambda (2) has a large negative value, the biomass spectrum is similar to the empirical fiat biomass spectrum organized in logarithmic size intervals. When lambda (2) > 0, the biomass spectral density increases with body mass and the distribution of abundance spectral density is an unimodal curve. (C) 2001 Elsevier Science B.V. All rights reserved.

A study of electrical chloride extraction of iron artifacts

The chloride extraction rule of iron artifacts was studied by electrical methods. The effect of the current and potential value on the desalination result of simulated iron artifacts was studied through the galvanostatic and potentiostatic experiments the ingredients of the rust before and after treatments were also analyzed by the X-ray diffraction (XRD). It has been found that the optimal current density was between -0.50 and -0.75 mA/cm(2) and the optimal potential was between -1.175 and -1.200 V. The phase of the samples rusts transformed after treatment, as well as the anti-corrosion performance improved.

Theoretical and experimental research on time-optimal trajectory planning and control of industrial robots

提出了一种用于工业机器人时间最优轨迹规划及轨迹控制的新方法，它可以确保在关节位移、速度、加速度以及二阶加速度边界值的约束下，机器人手部沿笛卡尔空间中规定路径运动的时间阳短。在这种方法中，所规划的关节轨迹都采用二次多项式加余弦函数的形式，不仅可以保证各关节运动的位移、速度 、加速度连续而且还可以保证各关节运动的二阶加速度连续。采用这种方法，既可以提高机器人的工作效率又可以延长机器人的工作寿命以PUMA560机器人为对象进行了计算机仿真和机器人实验，结果表明这种方法是正确的有效的。它为工业机器人在非线性运动学约束条件下的时间最优轨迹规划及控制问题提供了一种较好的解决方案。