Temperature-dependent near-infrared spectra of bovine serum albumin in aqueous solutions: spectral analysis by principal component analysis and evolving factor analysis

Fourier transform near-infrared (FT-NIR) spectra have been measured for bovine serum albumin (BSA) in an aqueous solution (pH 6.8) with a concentration of 5.0 wt% over a temperature range of 45-85 degrees C. Not only conventional spectral analysis methods, such as second-derivative spectra and difference spectra, but also chemometrics, such as principal component analysis (PCA) and evolving factor analysis (EFA), have been employed to analyze the temperature-dependent NIR spectra in the 7500-5500 and 4900-4200 cm-1 regions of the BSA aqueous solution. Intensity changes of bands in the 7200-6600 cm-1 and 4650-4500 cm-1 regions in the difference spectra indicate variations of the hydration and secondary structure of BSA in the aqueous solution, respectively. The plot of a band intensity at 7080 cm-1 in the different spectra shows a clear turning point at 63 degrees C, revealing that a significant change in the hydration occurs at about 63 degrees C. The forward and backward eigenvalues (EVs) from EFA suggest that marked changes in the hydration and secondary structure of BSA take place in the temperature ranges of 61-65 degrees C and 59-63 degrees C, respectively. In addition, the temperature of 71 degrees C marked in the EFA plots may correspond to the onset temperature of increase in the intermolecular beta-sheet structure.     

New method for spectral data classification: two-way moving window principal component analysis

Two-way moving window principal component analysis (TMWPCA), which considers all possible variable regions by using variable and sample moving windows, is proposed as a new spectral data classification method. In TMWPCA, the similarity between model function and the index obtained by variable and sample moving windows is defined as "fitness". For each variable region selected by a variable moving window, the fitness is obtained through the use of a model function. By maximizing the fitness, an optimal variable region can be searched. A remarkable advantage of TMWPCA is that it offers an optimal variable region for the classification. To demonstrate the potential of TMWPCA, it has been applied to the classification of visible-near-infrared (Vis-NIR) spectra of mastitic and healthy udder quarters of cows measured in a nondestructive manner. The misclassification rate of TMWPCA has been compared with those of other chemometric methods, such as principal component analysis (PCA), soft independent modeling of class analogies (SIMCA), and principal discriminant variate (PDV). TMWPCA has yielded the lowest misclassification rate. The result indicates that TMWPCA is a powerful tool for the classification of spectral data.     

Dimensionality reduction and visualization in principal component analysis

Many modern applications of analytical chemistry involve the collection of large megavariate data sets and subsequent processing with multivariate analysis techniques (MVA), two of the more common goals being data analysis (also known as data mining and exploratory data analysis) and classification. Classification attempts to determine variables that can distinguish known classes allowing unknown samples to be correctly assigned, whereas data analysis seeks to uncover and understand or confirm relationships between the samples and the variables. An important part of analysis is visualization which allows analysts to apply their expertise and knowledge and is often easier for the samples than the variables since there are frequently far more of the latter. Here we describe principal component variable grouping (PCVG), an unsupervised, intuitive method that assigns a large number of variables to a smaller number of groups that can be more readily visualized and understood. Knowledge of the source or nature of the variables in a group allows them all to be appropriately treated, for example, removed if they result from uninteresting effects or replaced by a single representative for further processing.     

Improving automotive dimensional quality by using principal component analysis

Dimensional quality is a measure of conformance of the actual geometry of products with the designed geometry. In the automotive body assembly process, maintaining good dimensional quality is very difficult and critical to the product. In this paper, a dimensional quality analysis and diagnostic tool is developed based on principal component analysis (PCA). In quality analysis, the quality loss due to dimensional variation can be partitioned into a mean deviation and piece-to-piece variation. By using PCA, the piece-to-piece variation can be further decomposed into a set of independent geometrical variation modes. The features of these major variation modes help in identifying the underlying causes of dimensional variation in order to reduce the variation. The variation mode chart developed in this paper provides the explicit and exact geometrical interpretation of variation modes, making PCA easily understood. A case study using an automotive body assembly dimensional quality analysis will illustrate the value and power of this methodology in solving actual engineering problems in a practical manner.     

Spectral simulation study on the influence of the principal component analysis step on principal component regression

Principal component regression (PCR) is unique in that the principal component analysis (PCA) step is explicitly involved in the central part of the method. In the present paper, the PCA part is examined in order to study the influence of noise in spectra on PCR by spectral simulation. It has been suggested, as a result, that PCR calibration would have a large inaccuracy when the estimated number of basis factors analyzed by the eigenvalue method is less than that by cross-validation, which was studied by use of synthesized spectra. This instability is because the minute noise is largely enhanced by the PCA calculation via the normalization of loadings. At the same time, the noise enhancement by PCA has also been characterized to influence the estimation of basis factors.     

Maintaining accuracy of cellular Yule-Nielsen spectral Neugebauer models for different ink cartridges using principal component analysis

The replacement of used-up ink cartridges is unavoidable, but it makes the existing characterization model far from accurate, while recharacterization is labor intensive. In this study, we propose a new correction method for cellular Yule-Nielsen spectral Neugebauer (CYNSN) models based on principal component analysis (PCA). First, a small set of correction samples are predicted, printed using new ink cartridges, and then measured. Second, the link between the predicted and measured reflectance weights, generated by PCA, is determined. The experimental results show that the proposed method provides a significant and robust improvement, since not only the color change between original and new inks but also the systemic error of CYNSN modelsis taken into account in the method.     

基于主成分分析的护听器优选方法研究

为了探究不同护听器对抽水蓄能电站内不同工作场所的降噪效果及适用情况,以便于工作人员根据不同需要选择合适的护听器,根据112种护听器的插入损失测试结果,应用主成分分析(Principal Component Analysis, PCA)对数据进行分析。结合某抽水蓄能电站10个工作场所的现场测试结果,得出文中所测试的112种护听器大部分适用于该蓄水电站中1#发电机隔声罩内、1#水车室外、1#水车室内、2#尾水锥管室外、2#尾水锥管检修门、3#尾水锥管室外和3#尾水锥管检修门7个工作场所,其他场所需要有针对性地选择适合的护听器。该文同时可以为其他不同工作场所情况下护听器的选择提供借鉴。     

Connections between multiple co-inertia analysis and consensus principal component analysis

Consensus Principal Component Analysis is a multiblock method which is designed to reveal covariant patterns between and within several multivariate data sets. The computation of the parameters of this method namely, block scores, block loadings, global loadings and global scores are based on an iterative procedure. However, very few properties are known regarding the convergence of this iterative procedure. The paper discloses a monotony property of CPCA and exhibits an optimisation criterion for which CPCA algorithm provides a monotonic convergent solution. This makes it possible to highlight new properties of this method of analysis and pinpoint its connection to existing methods such as Generalized Canonical Correlation Analysis and Multiple Co-inertia Analysis.     

Introduction and application of secured principal component regression for analysis of uncalibrated spectral features in optical spectroscopy and chemical sensing

In this study, a novel chemometric algorithm for improved evaluation of analytical data is presented and applied to three spectroscopic data sets obtained by different analytical methods. This so-called secured principal component regression (sPCR) was developed for detecting and correcting uncalibrated spectral features newly emerging in spectra after finalizing the PCR calibration, which may result in major concentration errors. Hence, detection and correction of uncalibrated features is essential. Furthermore, detected uncalibrated features provide qualitative information for sensing and process monitoring applications indicating problems in the process flow. After conventional PCR calibration, sPCR analyzes measurement data in two steps: The first step investigates whether the obtained data set is consistent with the calibration model or not. If spectroscopic features are found that cannot be modeled by the principal components, they are extracted from the measurement spectrum. This corrected spectrum is then evaluated by conventional PCR. In the Experimental Section, sPCR was successfully applied to three data sets obtained by different spectroscopic measurements in order to corroborate general applicability of the proposed concept. For each data set, one of several substances was excluded from the calibration acting in the sPCR assessment as uncalibrated absorber. The test sets consisted of disturbed and undisturbed samples. A total of 109 out of 110 test samples were correctly classified as disturbed or undisturbed by an uncalibrated absorber. It was confirmed that the extracted disturbance spectra are in accordance with the spectra of the uncalibrated analytes. The concentration results obtained with sPCR were found to be equivalent to conventional PCR results in the case of undisturbed samples and more precise for disturbed samples.     

Enhancing the signal-to-noise ratio of X-ray diffraction profiles by smoothed principal component analysis

X-ray diffraction is one of the most widely applied methodologies for the in situ analysis of kinetic processes involving crystalline solids. However, due to its relatively high detection limit, it has only limited application in the context of crystallizations from liquids. Methods that can improve the detection limit of X-ray diffraction are therefore highly desirable. Signal processing approaches such as Savitzky-Golay, maximum likelihood, stochastic resonance, and wavelet transforms have been used previously to preprocess X-ray diffraction data. Since all these methods only utilize the frequency information contained in the single X-ray diffraction profile being processed to discriminate between the signals and the noise, they may not successfully identify very weak but important peaks especially when these weak signals are masked by severe noise. Smoothed principal component analysis (SPCA), which takes advantage of both the frequency information and the common variation within a set of profiles, is proposed as a methodology for the preprocessing of the X-ray diffraction data. Two X-ray diffraction data sets are used to demonstrate the effectiveness of the proposed approach. The first was obtained from mannitol-methanol suspensions, and the second data set was generated from slurries of L-glutamic acid (GA) in methanol. The results showed that SPCA can significantly improve the signal-to-noise ratio and hence lower the detection limits (approximately 0.389% g/mL for mannitol-methanol suspensions and 0.4 wt % for beta-form GA in GA-methanol slurries comprising mixtures of both alpha- and beta-forms of GA) thereby providing an important contribution to crystallization process performance monitoring.     

Clustering and feature selection using sparse principal component analysis

In this paper, we study the application of sparse principal component analysis (PCA) to clustering and feature selection problems. Sparse PCA seeks sparse factors, or linear combinations of the data variables, explaining a maximum amount of variance in the data while having only a limited number of nonzero coefficients. PCA is often used as a simple clustering technique and sparse factors allow us here to interpret the clusters in terms of a reduced set of variables. We begin with a brief introduction and motivation on sparse PCA and detail our implementation of the algorithm in d’Aspremont et al. (SIAM Rev. 49(3):434–448, 2007). We then apply these results to some classic clustering and feature selection problems arising in biology.     

Multivariate statistical diagnosis using triangular representation of fault patterns in principal component space

A pattern‐based multivariate statistical diagnosis method is proposed to diagnose a process fault on‐line. A triangular representation of process trends in the principal component space is employed to extract the on‐line fault pattern. The extracted fault pattern is compared with the existing fault patterns stored in the fault library. A diagnostic decision is made based on the similarity between the extracted and the existing fault patterns, called a similarity index. The diagnosis performance of the proposed method is demonstrated using simulated data from Tennessee Eastman process. The diagnosis success rate and robustness to noise of the proposed method are also discussed via computational experiments.     

Extracting mode components in laser intensity distribution by independent component analysis

With increasingly sophisticated laser applications in industry and science, a reliable method to characterize the intensity distribution of the laser beam has become a more and more important task. However, traditional optic and electronic methods can offer only a laser beam intensity profile but, cannot separate the main mode components in the laser beam intensity distribution. Recently, independent component analysis has been a surging and developing method in which the goal is to find a linear representation of a non-Gaussian data set. Such a linear representation seems to be able to capture the essential structure of a laser beam profile. After assembling image data of a laser spot, we propose a new analytical approach to extract laser beam mode components based on the independent component analysis technique. For noise reduction and laser spot area location, wavelet thresholding, Canny edge detection, and the Hough transform are also used in this method before extracting mode components. Finally, the experimental results show that our approach can separate the principal mode components in a real laser beam efficiently.     

A plug-in approach to sparse and robust principal component analysis

We propose a method for sparse and robust principal component analysis. The methodology is structured in two steps: first, a robust estimate of the covariance matrix is obtained, then this estimate is plugged-in into an elastic-net regression which enforces sparseness. Our approach provides an intuitive, general and flexible extension of sparse principal component analysis to the robust setting. We also show how to implement the algorithm when the dimensionality exceeds the number of observations by adapting the approach to the use of robust loadings from ROBPCA. The proposed technique is seen to compare well for simulated and real datasets.     

一种新的鲁棒主成分分析方法及其应用

背景建模在视频运动分析中具有重要作用.视频序列背景图像通常具有低秩性,为了更好地刻画该特性,精确提取视频背景,提出了一种基于截断核范数的鲁棒主成分分析模型.同时设计了一种两步迭代算法来求解该模型,最后将该算法应用于视频背景建模.不同视频数据库实验表明,该算法对于求解背景建模问题是有效的.     

基于主分量分析的声信号特征提取及识别研究

主分量分析(PCA)是统计学中分析数据的一种有效方法。研究了基于这种算法对四种战场目标的声信号进行特征提取,获得了低维的特征类器对声目标进行分类,分类结果准确率较高,均获得满意的实验效果     

结合主分量分析与DOA估计的语音盲分离

在欠定语音盲分离中,W-分离正交性假设通常使问题简化,但这种简化是以降低分离性能为代价。在语音信号满足近似W-分离正交性的假设下,提出利用主分量分析（PCA）检测只有一个源信号存在的时频点,检测出的时频点均满足W-分离正交性,因此提高了混合矩阵的估计精度。通过从混合矩阵中估计源信号的波达方向,可以较好地解决置换模糊问题。仿真结果表明,提出的方法与经典的DUET方法相比具有更优的性能,平均信干比提高了2.77dB。     

基于非负矩阵分解与主元分析的时频图像识别方法研究

本文应用非负矩阵分解与主元分析对时频图像处理,在此基础上进行设备状态识别。论述了对振动信号应用Hilbert谱构建二维时频图像,并用非负矩阵分解对时频图像构造特征向量,应用主元分析对提取的特征向量进行了降维处理,并在三维坐标系中进行表示和状态识别。以滚动轴承不同状态的识别为例,验证方法的有效性。研究表明此方法能够提高设备状态识别的准确性,有利于设备故障诊断的发展。     

Bacillus spore classification via surface-enhanced Raman spectroscopy and principal component analysis

Surface-enhanced Raman spectroscopy (SERS) can provide rapid fingerprinting of biomaterial in a nondestructive manner. The adsorption of colloidal silver to biological material suppresses native biofluorescence while providing electromagnetic surface enhancement of the normal Raman signal. This work validates the applicability of qualitative SER spectroscopy for analysis of bacterial species by utilizing principal component analysis (PCA) to show discrimination of biological threat simulants, based upon multivariate statistical confidence limits bounding known data clusters. Gram-positive Bacillus spores (Bacillus atrophaeus, Bacillus anthracis, and Bacillus thuringiensis) are investigated along with the Gram-negative bacterium Pantoea agglomerans.     

Discrimination between virgin and recycled polystyrene containers by Fourier transform infrared spectroscopy and principal component analysis

A rapid and reliable method for discriminating virgin and recycled expanded polystyrene (EPS) containers was developed using Fourier transform infrared spectroscopy combined with principal component analysis. Standard normal variate, first and second‐order derivative spectra were compared for the discrimination results. The results show that carbonyl region (1780‐1620 cm^?1) spectra using first derivative transformation give the optimum classification results. In addition, the carbonyl compounds in EPS containers were detected to clarify the chemical difference between virgin and recycled containers, with a higher concentration of carbonyl compounds observed in recycled EPS containers. The combination of carbonyl region of Fourier transform infrared spectroscopy with chemometrics proved to be a promising method to discriminate virgin and recycled EPS containers, which could function as an additional tool for quality control of plastics.