An Algorithm for the Global Optimization of a Class of Continuous Minimax Problems

We propose an algorithm for the global optimization of continuous minimax problems involving polynomials. The method can be described as a discretization approach to the well known semi-infinite formulation of the problem. We proceed by approximating the infinite number of constraints using tools and techniques from semidefinite programming. We then show that, under appropriate conditions, the SDP approximation converges to the globally optimal solution of the problem. We also discuss the numerical performance of the method on some test problems. Financial support of EPSRC Grant GR/T02560/01 gratefully acknowledged.     

连续小波变换高光谱数据的土壤有机质含量反演模型构建

土壤有机质含量是反映土壤肥力的重要指标,对其进行动态监测是实施精准农业的重要措施。近年来,众多学者尝试采用土壤近地传感(proximal soil sensing),尤其是近地高光谱技术,在田间和实验室获取不同形态土壤的高光谱数据,不断引入新方法建立适用于不同地域和不同土壤类型的有机质含量的反演模型。该研究在实验室内利用ASD FS3采集了土壤高光谱数据,采用“重铬酸钾-外加热法”测得了土壤有机质含量;分析了土壤原始光谱反射率(R)与有机质含量的相关性,选取R2>0.15的敏感波段的反射率;利用CWT对土壤原始光谱反射率(R)、光谱反射率的连续统去除(CR)进行不同尺度的分解,分析小波系数与土壤有机质含量的相关性,选取R2>0.3的敏感波段的小波系数;利用R选取的波段信息和R-CWT,CR-CWT的选取的小波系数,分别建立偏最小二乘回归(PLSR)、BP神经网络(BPNN)、支持向量机回归(SVMR)三种不同的土壤有机质含量反演模型。结果表明：相比R与土壤有机质含量的决定系数R2,R-CWT,CR-CWT变换后得到的小波系数与土壤有机质含量的决定系数R2分别提高了0.15和0.2左右;CR-CWT-SVMR的模型效果最为显著,预测集的R2和RMSE分别为0.83,4.02,RPD值为2.48,具有较高的估测精度,能够全面稳定地估算土壤有机质含量;CR-CWT-PLSR的模型精度与CR-CWT-BPNN,CR-CWT-SVMR相比虽有一定差距,但是其计算量要明显小于非线性的BPNN和SVMR方法,具有模型简单、运算速度快等特点,对开发与设计田间传感器具有较大的应用价值。     

Expansion of analytic functions in q-orthogonal polynomials

A classical result on the expansion of an analytic function in a series of Jacobi polynomials is extended to a class of q-orthogonal polynomials containing the fundamental Askey–Wilson polynomials and their special cases. The function to be expanded has to be analytic inside an ellipse in the complex plane with foci at ±1. Some examples of explicit expansions are discussed.      

Stampacchia generalized vector quasi-equilibrium problem with set-valued mapping

In this paper, the solvability of Stampacchia generalized vector quasi-equilibrium problem (in short, GVQEP) with set-valued mapping is studied. By using continuous selection theorem and fixed point theorems, some existence theorems for (GVQEP) are obtained without any monotonicity assumption. These theorems unify and improve some results in the recent references.     

Evaluating continuous chirality measure as a 3D descriptor in chemoinformatics applied to asymmetric catalysis

Continuous Chirality Measure (CCM) is a computational metric by which to quantify the chirality of a compound. In enantioselective catalysis, prior work has postulated that CCM is correlated to selectivity and can be used to understand which structural features dictate catalyst efficacy. Herein, the investigation of CCM as a metric capable of guiding catalyst optimization is explored. Conformer-dependent CCM is also explored. Finally, CCM is used with Sterimol parameters to significantly improve the performance of Random Forest models.     

新型双功能谷胱甘肽合成酶的真核和原核表达

通过裂解无乳链球菌(Streptococcus agalactiae)菌体细胞得到基因组DNA。根据GenBank上已发表的无乳链球菌(菌种编号ATCC13813)新型双功能谷胱甘肽合成酶基因(gshF)的核酸序列与2种不同表达载体多克隆位点序列,分别设计引物F₁、R₁和F₂、R₂,再以总DNA为模板,经过特异性PCR扩增出长度约为2 200 bp的目的基因。随后分别对目的基因gshF和2种表达载体进行双酶切、连接等操作,得到表达载体pPIC9K-gshF与pET-gshF。用Sal I线性化表达载体pPIC9K-gshF后电转至毕赤酵母GS115中。经MD平板筛选重组子、菌落PCR鉴定阳性菌株、G418抗性梯度平板筛选多拷贝菌株,最终在4.0 mg·mL^-1 G418抗性平板上筛选出阳性菌株。用甲醇终浓度为2%的BMMY培养基诱导该阳性菌株表达,每隔12 h取样并添加甲醇,96 h后离心收集发酵上清,经SDS-PAGE蛋白电泳显示：在85 kDa处出现1条明显蛋白带,大小与预期GshF蛋白一致。重组菌BL21-pET-gshF用IPTG诱导表达,先在37 ℃下培养90 min,再加入IPTG至1 mmol·L^-1后诱导7 h,离心收集表达产物并对重组菌进行超声破碎处理后,进行SDS-PAGE蛋白电泳,同样在85 kDa处有1条蛋白带。采用Bradford法测定2种表达产物上清的蛋白量,其中重组酵母表达上清中蛋白量为0.46 mg·mL^-1,重组大肠杆菌表达产物破壁后的蛋白量为1.46 mg·mL^-1。测定并比较2种不同表达方式所得酶活,发现GshF在毕赤酵母表达中的比酶活仅为14.15 U·mL^-1,经原核表达后比酶活可达62.15 U·mL^-1。     

Process Development for the Detoxification of Fermentation Inhibitors from Acid Pretreated Microalgae Hydrolysate

The aim of this study was to remove 5-hydroxymethyl furfural (5-HMF) and furfural, known as fermentation inhibitors, in acid pretreated hydrolysates (APH) obtained from Scenedesmus obliquus using activated carbon. Microwave-assisted pretreatment was used to produce APH containing glucose, xylose, and fermentation inhibitors (5-HMF, furfural). The response surface methodology was applied to optimize key detoxification variables such as temperature (16.5–58.5 °C), time (0.5–5.5 h), and solid–liquid (S-L) ratio of activated carbon (0.6–7.4 w/v%). Three variables showed significant effects on the removal of fermentation inhibitors. The optimum detoxification conditions with the maximum removal of fermentation inhibitors and the minimum loss of sugars (glucose and xylose) were as follows: temperature of 36.6 °C, extraction time of 3.86 h, and S-L ratio of 3.3 w/v%. Under these conditions, removal of 5-HMF, furfural, and sugars were 71.6, 83.1, and 2.44%, respectively, which agreed closely with the predicted values. When the APH and detoxified APH were used for ethanol fermentation by S. cerevisiae, the ethanol produced was 38.5% and 84.5% of the theoretical yields, respectively, which confirmed that detoxification using activated carbon was effective in removing fermentation inhibitors and increasing fermentation yield without significant removal of fermentable sugars.     

Monitoring of substrate and product concentrations in acetic fermentation processes for onion vinegar production by NIR spectroscopy: value addition to worthless onions

Wastes and by-products of the onion-processing industry pose an increasing disposal and environmental problem and represent a loss of valuable sources of nutrients. The present study focused on the production of vinegar from worthless onions as a potential valorisation route which could provide a viable solution to multiple disposal and environmental problems, simultaneously offering the possibility of converting waste materials into a useful food-grade product and of exploiting the unique properties and health benefits of onions. This study deals specifically with the second and definitive step of the onion vinegar production process: the efficient production of vinegar from onion waste by transforming onion ethanol, previously produced by alcoholic fermentation, into acetic acid via acetic fermentation. Near-infrared spectroscopy (NIRS), coupled with multivariate calibration methods, has been used to monitor the concentrations of both substrates and products in acetic fermentation. Separate partial least squares (PLS) regression models, correlating NIR spectral data of fermentation samples with each kinetic parameter studied, were developed. Wavelength selection was also performed applying the iterative predictor weighting–PLS (IPW-PLS) method in order to only consider significant spectral features in each model development to improve the quality of the final models constructed. Biomass, substrate (ethanol) and product (acetic acid) concentration were predicted in the acetic fermentation of onion alcohol with high accuracy using IPW-PLS models with a root-mean-square error of the residuals in external prediction (RMSEP) lower than 2.5% for both ethanol and acetic acid, and an RMSEP of 6.1% for total biomass concentration (a very satisfactory result considering the relatively low precision and accuracy associated with the reference method used for determining the latter). Thus, the simple and reliable calibration models proposed in this study suggest that they could be implemented in routine applications to monitor and predict the key species involved in the acetic fermentation of onion alcohol, allowing the onion vinegar production process to be controlled in real time.     

Mixed Cultures of Saccharomyces kudravzevii and S. cerevisiae Modify the Fermentation Process and Improve the Aroma Profile of Semi-Sweet White Wines

The purpose of the study was to evaluate the impact of the Saccharomyces cerevisiae and S. kudriavzevii mixed culture on the fermentation, chemical and aromatic composition of semi-sweet white wines. The variables tested in the experiment were the initial ratio of yeast in mixed cultures and the time of inoculation of the S. kudriavzevii co-culture. The addition of S. kudriavzevii to the inoculum did not significantly change the chemical composition of the wines obtained. No reduction in ethanol yield was found in mixed culture fermented wines; however, in some variants of the experiment, the ethanol content was higher. The mixed cultures of S. cerevisiae and S. kudriavzevii increased the level of volatile compounds in white grape wines. Wines fermented with the co-culture of S. kudriavzevii were characterized by a more diversified ester profile. The mixed cultures of S. cerevisiae and S. kudriavzevii raised the levels of terpenes in white wines. The most promising results were obtained for mixed culture variants, in which S. kudriavzevii was sequentially inoculated on the sixth day of fermentation.