Voltammetry coupled to mass spectrometry in the presence of isotope O labeled water for the prediction of oxidative transformation pathways of activated aromatic ethers: Acebutolol

The coupling between an electrochemical cell (EC) and a mass spectrometer (MS) is a useful screening tool (EC-MS) to study the oxidative transformation pathways of various electroactive species. For that purpose, we showed that the EC-MS method, carried out in the presence and absence of isotope ¹⁸O labeled water leads not only to a fast identification of oxidation products but also leads to a fast elucidation of the mechanism pathway reaction. We examined herein the case of the electrochemical hydrolysis of activated aromatic ether. Acebutolol (β-blockers) was selected herein as model of activated aromatic ether, and its electrochemical oxidation was examined in both the presence and absence of isotope ¹⁸O labeled water. To elucidate electrochemical hydrolysis pathway reaction: O-dealkylation or O-dealkoxylation, our approach was used to prove its applicability. The electrochemical oxidation mechanism was then elucidated showing an O-dealkoxylation reaction. In addition, density functional theory (DFT) calculations fully support the experimental conclusions.     

多种类表面活性剂临界胶束浓度定量构效关系

表面活性剂的临界胶束浓度(CMC)是个非常重要的物质特性参数, CMC在研究表面活性剂的工业应用和生物利用方面发挥着关键作用. 本工作提出了一个新的拓扑指数—扩展距离矩阵, 建立了一个稳定的构效关系模型, 并对175种表面活性剂的临界胶束浓度进行了计算预测. 结果表明, 基于新的拓扑指数建立的构效关系模型计算临界胶束浓度能给出稳定可靠的预测结果, 其预测结果相关性系数R²(training set)=0.9295, 相对标准偏差ARD(training set)=8.20%, R²(testing set)=0.9257, ARD(testing set)=6.76%. 与文献中模型预测结果的对比表明, 本工作在稳定性和可靠性上均有显著改善.     

右半结肠癌完全结肠系膜切除术清扫肠系膜根部淋巴结效果观察

目的 探讨右半结肠癌行完全结肠系膜切除术（CME）清扫肠系膜根部淋巴结的临床疗效。方法 以2010年12月 至2012 年12 月行CME 的57 例右半结肠癌患者作为观察组,同期接受传统结肠癌根治术的99 例右半结肠癌患者作为对照组,对两组患者的淋巴结清扫数量、平均出血量、手术时间、住院时间、术后排气、排便时间、手术并发症、2年局部复发率及生存率等情况进行比较,初步评价CME 清扫肠系膜根部淋巴结的临床效果。结果 CME 组与对照组总淋巴结清扫数量分别为（22.6±2.8）、（14.6±2.7）枚,CME 组淋巴结清扫数量明显多于对照组（P＜0.05）;CME 组平均出血量为（167.4±20.8）ml,对照组为（205.4±19.3）ml,CME 组出血量少于对照组（P＜0.05）;两组的手术时间、住院时间、术后排气、排便时间比较差异均无统计学意义（均P＞0.05）;CME 组手术并发症发生率与对照组比较差异无统计学意义（P ＞0.05）;Ⅲ期患者CME 组2 年局部复发率38.2％、生存率88.2％,对照组分别为64.8％和68.5％,两组差异有统计学意义（均P＜0.05）。结论 右半结肠癌患者采用CME 清扫肠系膜根部 淋巴结是安全和有效的。     

喷墨打印系统多光谱特征化正向模型的建立

随着光谱技术的发展,打印系统的光谱特征化模型成为研究热点。基于光谱匹配的特征化模型通过直接预测设备基色的光谱反射比数据,可以有效的减少同色异谱现象的发生,为实现高保真印刷提供条件。主要基于Yule-Nielsen修正的Neugebauer光谱模型,开展了关于12色打印系统光谱特征化模型如何提高模型精度的研究。首先通过对颜色测量仪器及测量条件、喷墨打印机打印系统进行稳定性及精确度验证,为后续样本设计和测量提供可行性依据。然后,建立该研究设备适用的正向YNSN模型。依据CIELAB颜色空间中明度值L*均匀分布的原则,设计并输出了1 331个测试样本,抽取部分样本做训练样本,对所建立的光谱的特征化正向模型进行验证。结果表明,基于光谱的特征化模型预测精度较高,具有明显的优势。经验证,通过引入Yule-Nielsen修正参数n值,可进一步改善光谱预测精度。     

概率神经网络及FAAS在植物药分类研究中的应用

用火焰原子吸收法（FAAS）测定了植物药中Fe、Mg、Mn、Cu、Zn和Ca元素的含量,采用主成分分析法对所测数据进行预处理,结合概率神经网络模型对中药功效类别进行识别预测研究,取得了较满意的结果。     

Buyer behavior adaptation based on a fuzzy logic controller and prediction techniques

The current form of Web provides numerous product resources available to users. Users can rely on intelligent agents for purchase actions. These actions are taken in specific environments such as Electronic Markets (EMs). In this paper, we study the interaction process between buyers and sellers and focus on the buyer side. Each buyer has the opportunity to interact with a number of sellers trying to buy the most appropriate products. This interaction can be modeled as a finite horizon Bargaining Game (BG). In this game, players have opposite goals concerning the product price. We adopt a number of techniques in the buyer side trying to give the appropriate level of efficiency in the buyer decision process. The buyer uses a prediction mechanism in combination with the use of Fuzzy Logic (FL) theory in order to be able to predict the upcoming seller proposal and, thus, understand the seller pricing policy. Based on this, he/she can adapt his/her behavior when trying to purchase products. The buyer adaptation mechanism produces the belief that the buyer has about the seller pricing policy and a parameter that indicates his/her own pricing policy which yields the buyer offers in the upcoming rounds. Moreover, the buyer is based on FL system that derives the appropriate actions at every round of the BG. Our results show that the combination of Fuzzy Logic (FL) with the above-mentioned techniques provides an efficient decision mechanism in the buyer side that in specific scenarios outperforms an optimal stopping model.     

玉米叶片的光谱响应及其氮素含量预测研究

以不同施肥水平下两年玉米田间试验为基础,利用高光谱技术探讨大喇叭口期不同层次玉米叶片光谱响应的敏感区域,并依据叶片氮素含量与原始光谱反射率及其一阶导数的相关性,最终构建了叶片氮素含量的预测模型。结果表明：不同施肥水平下叶片光谱反射率差别明显区域集中在550 nm附近波段、761～1 300 nm波段,不同层次间叶片光谱反射率差别明显区域集中在550 nm附近波段,叶片氮素含量与470～760 nm波段光谱反射率及其一阶导数呈极显著相关。经过对比筛选,以光谱指数DSI(564,681)和DSI(681,707)构建的指数预测模型效果最好,预测精度达93.43%和93.39%,能有效估测叶片氮素含量。     

基于无人机多光谱图像的土壤水分检测方法研究

以表层土壤为对象,探究土壤的多光谱反射率与土壤水分含量相关性,进行基于无人机多光谱图像的土壤水分含量预测模型方法的探究。选取中国农业大学通州实验站为研究区域,实地采集试验田的土壤样本100组,按照一定梯度配制土壤含水量,配成的土壤含水率为10%~50%之间,土壤含量的真实值采用土壤烘干法进行测定。多光谱相机灵巧便捷,可搭载在无人机上对土壤进行监测。将RedEdged-M型多光谱相机搭载在Phantom 3型无人机上,选择阳光充足的采集环境,实时采集土壤样本的多光谱图像,建立土壤多光谱信息与水分含量之间的模型。利用处理光谱数据的ENVI5.3软件提取土壤样本多光谱信息,以多光谱相机自带的标准白板反射率为100%,计算出土壤样本在蓝、绿、红、红边、近红外五个波段的光谱反射率。采用BP神经网络算法、支持向量机算法、偏最小二乘算法分别建立基于无人机多光谱图像的土壤水分含量的预测模型。以80组土壤样本数据作为训练集,建立基于多光谱图像的土壤水分含量预测模型。采用莱文贝格-马夸特算法对BPNN进行改进,提高了其训练速度,当网络结构为5-10-1时,训练效果最好,本文选择该网络结构;SVM采取高斯核函数,当参数为0.56时,模型效果最好。本研究采用归一化均方根误差(NRMSE)和决策系数(R 2)对三种土壤水分含量的预测模型进行定量对比。以20组土壤样本数据作为测试集,结果可知,基于BP神经网络土壤水分含量预测模型的NRMSE为0.268,R 2为0.872;基于支持向量机的土壤水分含量预测模型的NRMSE为0.298,R 2为0.821;基于偏最小二乘土壤水分含量预测模型的NRMSE为0.316,R 2为0.789。对三种模型分析可知,基于BPNN的土壤水分含量预测模型效果均较好。结果可知,土壤的光谱反射率与含水率间存在较密切的相关性,将多光谱相机搭载在无人机上可以对土壤水分含量进行有效的实时监测,对监测土壤墒情提供技术支持和理论支撑。     

Additive Function-on-Function Regression

We study additive function-on-function regression where the mean response at a particular time point depends on the time point itself, as well as the entire covariate trajectory. We develop a computationally efficient estimation methodology based on a novel combination of spline bases with an eigenbasis to represent the trivariate kernel function. We discuss prediction of a new response trajectory, propose an inference procedure that accounts for total variability in the predicted response curves, and construct pointwise prediction intervals. The estimation/inferential procedure accommodates realistic scenarios, such as correlated error structure as well as sparse and/or irregular designs. We investigate our methodology in finite sample size through simulations and two real data applications. Supplementary material for this article is available online.