我国化学纤维新品种的发展

本文紧紧围绕发展我国化纤新品种的现状和展望,提出由“产品先导型”向“技术先导型”、由“市场开发型”向“发展型”过渡的发展展望。按化纤新品种几种主要发展途径,侧重就我国化纤新品种的成就,如:合成新的高聚物,化学、物理(包括结构)改性和纱线、织物后整理等,特别对共聚、共混、多种复合技术改性等,进行了重点讨论。     

Recent developments on creation of artificial metalloenzymes

Organic synthesis using biocatalysts has been developed over many years and is still a prominent area of research. In this context, various hybrid biocatalysts composed of a synthetic metal complex catalyst and a protein scaffold (i.e. “artificial metalloenzymes”) have been constructed. One of the most recent research areas in biocatalysts-mediated synthesis is CC bond/cleavage, the most important type of reaction in organic chemistry. Some of the artificial enzymes were applied to in-cell reactions as well as in vitro systems. The effects of the structural fluctuation in biomacromolecules on their functions have also been realized. This review article includes recent research examples of artificial metalloenzymes used to CC bond formation/cleavage. As a perspective, we also focus on how we apply protein dynamics factor for the creation of new generation artificial metalloenzymes.     

Unraveling the mystery of efficacy in Chinese medicine formula: New approaches and technologies for research on pharmacodynamic substances

Traditional Chinese medicine (TCM) is the key to unlock treasures of Chinese civilization. TCM and its compound play a beneficial role in medical activities to cure diseases, especially in major public health events such as novel coronavirus epidemics across the globe. The chemical composition in Chinese medicine formula is complex and diverse, but their effective substances resemble “mystery boxes”. Revealing their active ingredients and their mechanisms of action has become focal point and difficulty of research for herbalists. Although the existing research methods are numerous and constantly updated iteratively, there is remain a lack of prospective reviews. Hence, this paper provides a comprehensive account of existing new approaches and technologies based on previous studies with an in vitro to in vivo perspective. In addition, the bottlenecks of studies on Chinese medicine formula effective substances are also revealed. Especially, we look ahead to new perspectives, technologies and applications for its future development. This work reviews based on new perspectives to open horizons for the future research. Consequently, herbal compounding pharmaceutical substances study should carry on the essence of TCM while pursuing innovations in the field.     

Modeling of the relationship between electroosmotic flow and separation parameters in capillary zone electrophoresis using artificial neural networks and experimental design

The prediction of migration time of electroosmotic flow (EOF) marker was achieved by applying artificial neural networks (ANN) model based on principal component analysis (PCA) and standard normal distribution simulation to the input variables. The voltage of performance, the temperature in the capillary, the pH and the ionic strength of background electrolytes (BGE) were applied as the input variables to ANN. The range of the performance voltage studied was from 15 to 27 kV, and that of the temperature in the capillary was from 20 to 30 °C. For the pH values studied, the range was from 5.15 to 8.04. The range of the ionic strength investigated in this paper was from 0.040 to 0.097. The prediction abilities of ANN with different pre-processing procedure to the input variables were compared. Under the same performance conditions, the average prediction error of the migration time of the EOF marker was 5.46% with RSD = 1.76% according to 10 parallel runs of the optimized ANN structure by the proposed approach, and that of the 10 parallel predictions of the optimal ANN structure for the different performance conditions was 12.95% with RSD = 2.29% according to the proposed approach. The study showed that the proposed method could give better predicted results than other approaches discussed.     

Optimization of the Microwave-Assisted Saponification and Extraction of Organic Pollutants from Marine Biota Using Experimental Design and Artificial Neural Networks

Several improvements in sample pretreatment for the determination of organic pollutants (i.e. n-alkanes, polycyclic aromatic hydrocarbons, PAHs) in marine biota (mussels) are presented. The use of liquid nitrogen and homogenization of the samples are shown to be an alternative to the time consuming liophilization step required for the analysis of biota samples. Microwave-assisted hydrolysis and extraction are combined to isolate organic pollutants (19 n-alkanes and 27 PAHs) from biota matrices. Experimental design (ED) and artificial neural networks (ANNs) were used to optimize the experimental conditions. NIST-CRM 2978 was used to test the validity of the developed method which shows a good agreement with certified values.     

Application of an artificial neural network (ANN) and piezoelectric chemical sensor array for identification of volatile organic compounds

A piezoelectric chemical sensor array was developed using four quartz crystals. Gas chromatographic stationary phases were used as sensing materials and the array was connected to an artificial neural network (ANN). The application of the ANN method proved to be particularly advantageous if the measured property (mass, concentration, etc.) should not be connected exactly to the signal of the transducers of the piezoelectric sensor. The optimum structure of neural network was determined by a trial and error method. Different structures were tried with several neurons in the hidden layer and the total error was calculated. The optimum values of primary weight factors, learning rate (η=0.15), momentum term (μ=0.9), and the sigmoid parameter (β=1) were determined. Finally, three hidden neurons and 900 training cycles were applied. After the teaching process the network was used for identification of taught analytes (acetone, benzene, chloroform, pentane). Mixtures of organic compounds were also analysed and the ANN method proved to be a reliable way of differentiating the sensing materials and identifying the volatile compounds.     

Sequential injection system with higher dimensional electrochemical sensor signals Part 1. Voltammetric e-tongue for the determination of oxidizable compounds

A sequential injection analysis (SIA) system was developed with the aim of obtaining an automatic and versatile way to prepare standards needed in the study of systems with higher dimensional sensor signals. To illustrate this, different analytical techniques were used in determinations of several analytes. Automated potentiometric calibrations of different potentiometric sensors, with and without interference, were carried out. Useful determinations of selectivity coefficients with two degrees of freedom were obtained. Simultaneous voltammetric determinations have also been done. Firstly, simultaneous determinations of lead and cadmium, using epoxy-graphite composite as the working electrode, have enabled a separate calibration for each metal to be obtained. Next, a voltammetric electronic tongue was designed and applied to the determination of oxidizable species. The use of artificial neural networks has solved the overlapped signal of ascorbic acid, 4-aminophenol and 4-acetamidophenol (paracetamol). A set of 63 data points was prepared automatically and has facilitated the training of an electronic tongue for these three analytes. Accurate predictions of test solutions, in the range of 12–410 μM for ascorbic acid, 17–530 μM for 4-aminophenol and 10–420 μM for paracetamol, have been achieved with RMSEs lower than 0.10 μM.     

Fluorescence optosensor using an artificial neural network for screening of polycyclic aromatic hydrocarbons

This paper presents an optosensor for screening of four polycyclic aromatic hydrocarbons: anthracene (ANT), benzo[a]pyrene (BaP), fluoranthene (FLT), and benzo[b]fluoranthene (Bbf) using a photomultiplier device with an artificial neural network as transducer. The optosensor is based on the on-line immobilization on a non-ionic resin (Amberlite XAD-4) solid support in a continuous flow. The determination was performed in 15 mM H₂PO₄⁻/HPO₄²⁻ buffer solution at pH 7 and 25% of 1,4-dioxane. Feed forward neural networks (multiplayer perceptron) have been trained to quantify the considered Polycyclic aromatic hydrocarbons (PAHs) in mixtures under optimal conditions. The optosensor proposed was also applied satisfactorily to the determination of the considered PAHs in water samples in presence of the other 12 EPA–PAHs.     

Artificial neural networks study of the catalytic reduction of resazurin: stopped-flow injection kinetic-spectrophotometric determination of Cu(II) and Ni(II)

An artificial neural network (ANN) procedure was used in the development of a catalytic spectrophotometric method for the determination of Cu(II) and Ni(II) employing a stopped-flow injection system. The method is based on the catalytic action of these ions on the reduction of resazurin by sulfide. ANNs trained by back-propagation of errors allowed us to model the systems in a concentration range of 0.5-6 and 1-15 mg l⁻¹ for Cu(II) and Ni(II), respectively, with a low relative error of prediction (REP) for each cation: REP_Cu(II) = 0.85% and REP_Ni(II) = 0.79%. The standard deviations of the repeatability (s_r) and of the within-laboratory reproducibility (s_w) were measured using standard solutions of Cu(II) and Ni(II) equal to 2.75 and 3.5 mg l⁻¹, respectively: s_r[Cu(II)] = 0.039 mg l⁻¹, s_r[Ni(II)] = 0.044 mg l⁻¹, s_w[Ni(II)] = 0.045 mg l⁻¹ and s_w[Ni(II)] = 0.050 mg l⁻¹. The ANNs-kinetic method has been applied to the determination of Cu(II) and Ni(II) in electroplating solutions and provided satisfactory results as compared with flame atomic absorption spectrophotometry method. The effect of resazurin, NaOH and Na₂S concentrations and the reaction temperature on the analytical sensitivity is discussed.     

Development of a chemical vapor sensor using piezoelectric quartz crystals with coated unusual lipids

Piezoelectric quartz crystal sensors were developed using lipids with various properties for highly sensitive detection of chemical vapors. Lipids with varying lengths of alkyl chains were coated onto 10 MHz AT-cut quartz crystal resonators and the response of these modified crystals to chemical vapors were measured. It was shown that hydrophilic compounds, such as ethanol and methanol, could be recognized efficiently by lipids having shorter alkyl chains, whereas lipids with longer alkyl chains showed affinity to more hydrophobic vapors, such as toluene, hexane and cyclohexane. Frequency changes caused by adsorption of alcohols could be enhanced when cholesterol was co-immobilized in the lipid layer. To confirm the assumption that the sensor-response might be affected by the properties of lipids derived from acyl chains, we have examined the effects of two types of newly synthesized unusual lipids on sensor response. When lipids having one triple bond each at different positions on their alkyl chains were coated onto quartz crystals separately, lower responses were observed compared to responses obtained for a sensor with immobilized, saturated phosphatidylcholine. Lipids containing -branched acyl chains, however, showed good affinity for organic vapors, and sensor responses improved 4–5-fold. Moreover, these sensors were shown to have sensitivity of the same order as the humans' sense of smell (10⁻⁵–10⁻⁶ w/w in liquid paraffin) when measured using standard odorants (isovaleric acid, skatole, etc.) for an olfactometry established in Japan.