近红外光谱数据分析方法研究

文中将主成分分析和BP神经网络方法相结合,用于对近红外光谱数据进行预处理和回归分析,较好地解决了近红外分析中的非线性关联问题。实验结果表明,该方法在近红外光谱数据的分析中与传统的化学计量学方法相比有较好的应用效果。     

近红外光谱数据分析方法研究

文中将主成分分析和BP神经网络方法相结合，用于对近红外光谱数据进行预处理和回归分析，较好地解决了近红外分析中的非线性关联问题。实验结果表明，该方法在近红外光谱数据的分析中与传统的化学计量学方法相比有较好的应用效果。     

近红外分析技术在烟草中的应用

简要介绍近红外分析技术及其在烟草应用中需要的预处理、降维及建模方法,并总结了烟叶近红外光谱数据建立定性、定量模型过程的一般步骤。在此基础上结合我们的研究工作,重点介绍了近红外分析技术在烟叶、香烟及烟气中的定性判别及烟叶中化学成分的定量预报等应用。最后提出了关于近红外分析技术在烟草中应用需要深入研究的几个问题。     

近红外分析技术在汽油调合中的应用

近红外光谱分析是一种用于各种碳氢有机物组成和性质指标分析的重要检测技术.从近红外分析基本原理出发,分别介绍了近红外光谱的获取、传输、预处理、检测和分析技术的各种应用技术,探讨了定性和定量分析所涉及的各种分析、建模的步骤和方法,主要针对近红外光谱分析技术在汽油调合中的应用方法作了较为具体的说明.该技术已在炼化企业得到成功应用,并获得了明显的经济效益和社会效益.     

在线近红外光谱分析技术及应用

过程分析技术在优化生产控制、稳定产品质量、降低劳动成本、提高经济效益等方面起到越来越重要的作用,其中在线近红外光谱分析技术是目前发展最快和最具有前景的过程分析技术之一。介绍了在线近红外光谱分析系统的组成和特点,以及在石化、化工和制药领域的实际应用情况。应用实例表明,将在线近红外光谱分析技术用于生产过程可为厂家带来可观的经济效益。     

适合近红外光谱数据特征的降维方法对比分析

因近红外光谱具有波长点多、谱带归属困难、光谱重叠严重及光谱分布结构未知等问题,在进行近红外光谱关键特征提取和数据特征空间映射时难以准确获知合适降维方法。为了解决该问题,本文对比分析了典型线性和非线性降维方法 ,并用烟叶近红外光谱数据从数据降维可视化和分类准确性识别率角度分别进行了实验验证。结果表明,线性降维算法,特别是PCA、LDA算法,比较适合应用于烟叶近红外光谱降维分析中,非线性降维算法因其泛化学习能力与推广能力差以及本征维数估计困难不适合应用于近红外光谱降维分析。     

WinCC应用组态王XY曲线实现近红外在线分析

近红外光谱在线分析是一种最近广泛应用的过程分析技术。中药多成分近红外光谱在线分析需要作图控件在曲线显示方面具备多条光谱及其预测性质值的实时叠加显示、缩放、谱峰定位等功能,而广泛应用于在线监控的WinCC软件提供的作图控件不能满足需要。本文通过在WinCCV6.0软件中注册组态王超级XY曲线控件并应用VBSript语言编程实现,很好地解决了这一问题。将该技术应用于中药提取过程近红外光谱在线分析系统,使得操作员能够实时、直观地观察到近红外光谱及中药成分预测值的变化,有效保证生产工艺稳定。     

饲料蛋白固态发酵过程参数的FT-NIR快速检测

为实现对整个固态发酵过程状态信息变量的在线监测,研究提出基于近红外光谱分析技术的饲料蛋白固态发酵过程参数快速检测新方法。利用近红外光谱采集装置获取固态发酵物样本的近红外光谱,引入不同的光谱预处理方法校正原始近红外光谱数据,采用PLS建立固态发酵过程参数pH和湿度的定量分析模型。在模型校正过程中,通过交互验证法优选光谱预处理方法和建模所需的主因子数。试验结果显示,pH和湿度的PLS模型在预测集中的相关系数R_p分别为0.9838和0.8707,RMSEP分别为0.0696和0.0152。研究结果表明,利用近红外光谱分析技术快速监测固态发酵过程参数是可行的。     

含氮芳香类药物的近红外及二维相关光谱分析

结合傅里叶变换近红外光谱法(FT-NIR)和二维相关分析(2D-correlation analysis)方法研究了含氮芳香类药物烟酰胺、对乙酰氨基酚、对氨基酚、烟酸在升温过程中的结构变化特征.4种芳香类药物随着温度升高(30℃～130℃),近红外光谱的特征峰在一维图上变化不明显,借助于二维相关分析,将一维近红外谱图拓展到二维,提高分辩率和可解释性.通过不同含氮芳香类药物近红外光谱及二维相关光谱的比较和分析,将这一类药物近红外吸收峰作了归属,研究了其结构特点.本文的研究更深入理解含氮芳香类药物,为进一步研究和使用提供参考.     

LS-SVM算法在近红外光谱煤质分析中的应用

针对目前电力行业煤质分析的需求,提出了基于Hadamard近红外光谱的煤质分析技术,对Hadamard近红外光谱仪研制、控制分析软件设计、煤炭光谱信号采集、指标特征信息提取、定量模型建立五个环节综合考虑,研发了Hadamard近红外煤质分析系统.研究中,对41个不同质量指标的标准煤样进行了定量分析预测,考察了在相同粒径的条件下Hadamard近红外光谱对煤炭指标的预测能力,提出了基于ICA+LS-SVM算法的的煤炭指标预测方法,光谱数据与煤炭指标具有很好的相关性,相关系数普遍在0.9以上,取得了较好预测效果.     

运用电子商务平台构建新型医药流通供应链

以电子商务理论为基础,分析医药行业供应链的历史和现状,探讨促进这一转变的现实意义与实践途径。通过对社会现在产生的几个不同的模式,例如广东省的阳光采购模式,不同角度的应用做出分析,并试图构建一个新型的医药行业供应链系统的电子商务解决方案与物流配送方案。     

Costs of authentic pharmaceuticals: research on qualitative and quantitative aspects of enabling anti-counterfeiting in RFID-aided supply chains

The pharmaceutical industry suffers from steadily increasing counterfeit rates. RFID technology is named as a foundation for an integer and counterfeit-resistant pharmaceutical supply chain. A transformation toward an RFID-aided supply chain involves both technical and business adaptions. We share technical insights of our proposed architecture for storing and searching pharmaceutical RFID event data. From the business perspective, we discuss the viability of RFID-based anti-counterfeiting with respect to its monetary impacts. We define qualitative requirements for software components developed for RFID and provide a quantitative analysis of operational costs for a dedicated service provider for anti-counterfeiting. Its implementation and amortization is discussed for different operating setups to enable access to RFID technology for all participants of pharmaceutical the supply chain     

制药前期开发的数据仓库解决方案

针对现有化学计量学的数据库解决方案在分析制药前期开发数据方面能力差的弱点，将数据仓库技术引人到药品开发领域，从分析制药前期开发的特征出发，提出了制药前期开发数据仓库(Pharmaceutical Leading Date Warehouse)的体系结构，并设计了其联机分析处理方案和实现措施，为药品开发提供了一种新颖的智能预测解决方案。     

基于OWL的制药企业本体的构建及应用

本体是共享概念模型的明确的形式化规范说明，通过概念之间的关系来描述概念的语义。药业本体是制药企业中或企业间公共的知识化的描述，不仅可以促进制药企业知识的重用和共享，还大大方便了制药企业内部以及企业间知识管理和信息交换。本文讨论了本体的概念，介绍了本体的构建原则和方法，以及各种本体表示语言，着重介绍了OWL本体语言，分析了药业本体应用领域，给出了一个简单的基于OWL的本体示例片段，最后简单介绍了本体编辑工具protege2000及其使用方法。     

Pharmaceutical supply chain networks with outsourcing under price and quality competition

In this paper, we present a pharmaceutical supply chain network model with outsourcing under price and quality competition, in both equilibrium and dynamic versions. We consider a pharmaceutical firm that is engaged in determining the optimal pharmaceutical flows associated with its supply chain network activities in the form of manufacturing and distribution. In addition to multimarket demand satisfaction, the pharmaceutical firm seeks to minimize its total cost, with the associated function also capturing the firm's weighted disrepute cost caused by possible quality issues associated with the contractors. Simultaneously, the contractors, who compete with one another noncooperatively in prices in the manner of Bertrand, and in quality, seek to secure manufacturing and distribution of the pharmaceutical product from the pharmaceutical firm. This game theory model allows for the determination of the optimal pharmaceutical product flows associated with the supply chain in‐house and outsourcing network activities and provides the pharmaceutical firm with its optimal make‐or‐buy decisions and the optimal contractor selections. We state the governing equilibrium conditions and derive the equivalent variational inequality formulation. We then propose dynamic adjustment processes for the evolution of the product flows, the quality levels, and the prices, along with stability analysis results. The algorithm yields a discretization of the continuous‐time adjustment processes. We present convergence results and compute solutions to numerical examples to illustrate the generality and applicability of the framework.     

目标波段熵最小化(BTEM)的原理及其应用

文章综述了近年来目标波段熵最小化(BTEM)作为一种新发展的自模式曲线分辨法(SMCR)在纯组分光谱重建中的原理及其应用研究进展,展望了BTEM应用于药物分析的未来发展前景.     

Proteomics in pharmaceutical research and development

In the 20 years since its inception, the evolution of proteomics in pharmaceutical industry has mirrored the developments within academia and indeed other industries. From initial enthusiasm and subsequent disappointment in global protein expression profiling, pharma research saw the biggest impact when relating to more focused approaches, such as those exploring the interaction between proteins and drugs. Nowadays, proteomics technologies have been integrated in many areas of pharmaceutical R&D, ranging from the analysis of therapeutic proteins to the monitoring of clinical trials. Here, we review the development of proteomics in the drug discovery process, placing it in a historical context as well as reviewing the current status in light of the contributions to this special issue, which reflect some of the diverse demands of the drug and biomarker pipelines.     

氯霉素生产中温度控制的模糊控制器设计

温度是制药过程中的一个重要参数，其控制精度对药品性能有重大的影响。设计了一个用于氯霉素生产中的硝氧化反应过程温度控制系统，针对被控对象模型不易建立的实际问题，确定了采用模糊控制技术的控制算法，并对数字式PID控制器、模糊控制器、模糊PI控制器和参数自调整模糊PI控制器的性能进行了仿真比较分析，最后确定采用参数自调整模糊PI控制方法。该系统已经在山西某药厂投入使用，达到了预期的目标，取得了良好的经济效益。     

均匀设计法在Pr改性SnO2/Ti电催化电极处理制药厂废水中的应用

为了提高制药厂废水处理效果,采用均匀设计方法优化自制Pr改性SnO_2/Ti电催化电极处理制药厂废水的降解条件。以COD去除率为考察指标,建立了COD去除率与电流强度、时间、Pr的掺杂量、面积比(SnO_2/Ti:Al)之间的数学模型。在回归分析的基础上,筛选出降解条件的优化参数,此时废水的COD去除率达94.9%。实验结果表明,采用均匀设计法得出最佳降解条件的配方,用Pr改性SnO_2/Ti电极和装置处理制药厂废水,处理效果良好。     

Real-time image segmentation for visual inspection of pharmaceutical tablets

Visual appearance is an important quality factor of pharmaceutical tablets. Due to the vast quantities of produced tablets and high-quality requirements, pharmaceutical companies are interested in employing automated systems for real-time visual tablet inspection with the speeds of up to 100 tablets per second. Such systems require reliable tablet manipulation, illumination, image acquisition, tablet image analysis, classification, and sorting system. Tablet image segmentation, in which each tablet image is partitioned into the tablet region and background, is the first and very important step in tablet image analysis. It this paper, we propose a novel real-time segmentation method for grey-level images that is based on border tracking. The proposed method was designed to be accurate, robust, and computationally undemanding. The performances of the method were objectively assessed on a large number of simulated and real tablet images. The obtained results indicated high reliability, accuracy, and speed. The 100% reliability was obtained for segmentation of real images of pharmaceutical tablets, while the segmentation times were no more than 1.5 ms or 15% of the whole time available for tablet image analysis. As such, the proposed method proved feasible for real-time visual quality inspection of pharmaceutical tablets. Based on just a few assumptions that are usually fulfilled, the method may be a valuable segmentation tool for many other visual quality inspection applications.