Showing papers in "Chemometrics and Intelligent Laboratory Systems in 2013"

TL;DR: It was shown that by using the revised algorithm the clustering results are considerably improved, in particular for data sets containing dense structures with connected clusters.

TL;DR: An online fault diagnosis framework for a dynamical process incorporating multi-scale principal component analysis (MSPCA) for feature extraction and adaptive neuro-fuzzy inference system (ANFIS) for learning the fault-symptom correlation from the process historical data is developed.

TL;DR: A set of multivariate statistics based on DPCA and on the generation of decorrelated residuals were developed, that present low auto-correlation levels, and therefore are better positioned to implement SPC in a more consistent and stable way (DPCA-DR).

TL;DR: In this article, a Gaussian distribution fitted on the SRD distribution given by generating of three million n -dimensional random vectors is used to obtain an approximation for the number of objects above 8.

TL;DR: Simulation using the Tennessee Eastman benchmark process shows that the proposed method outperforms the traditional KPCA, in terms of fault detection performance and the results obtained also demonstrate the potential of the proposed fault identification approach.

TL;DR: In this article, the authors investigated how instrumental measurements could predict the sensory texture of cosmetic emulsions using the Spectrum™ Descriptive Analysis (SDA) method and developed models using linear simple, linear multiple and Partial Least Square (PLS) regressions.

TL;DR: The PTR-TOF Data Analyzer as mentioned in this paper is a software tool for real-time analysis of high-resolution Proton-Transfer-Reaction Time-of-Flight Mass Spectrometer data.

TL;DR: This paper forms data fusion as a coupled matrix and tensor factorization (CMTF) problem, which jointly factorizes multiple data sets in the form of higher-order tensors and matrices by extracting a common latent structure from the shared mode.

TL;DR: In this article, the TOPSIS-based Taguchi optimization approach was proposed to determine the optimal mixture proportions of the high strength self-compacting concrete (HSSCC) in a ready-mixed concrete plant.

TL;DR: An algorithm is proposed to perform an optimized bucketing that yields better results than the conventional bucketing implemented in some commercial software, and applicability of the new algorithm, named OBA (optimized bucketing algorithm), is demonstrated for real data sets.

TL;DR: In the present work, an automatic step-wise sequential phase partition (SSPP) algorithm is developed, which can capture the changes of process characteristics by checking their influences on monitoring system and its theoretical support and the related statistical characteristics are analyzed.

TL;DR: This study developed a support vector machine-based method to identify the types of Golgi-resident proteins by using only amino acid sequence information.

TL;DR: In this article, the effectiveness of Hyperspectral Imaging (HSI) in the near infrared (NIR) range (1000-1700 nm) was evaluated to discriminate PET (polyethylene terephthalate) from PLA (poly(lactic acid)), two polymers commonly utilized as packaging for foodstuff, in order to improve their further recycling process.

TL;DR: A new similarity measure based on the weighted Euclidean distance is proposed in order to cope with nonlinearity and to enhance estimation accuracy of LW-PLS.

TL;DR: In this article, NIR spectroscopy coupled with chemometrics is used to build an analytical protocol to authenticate the origin of pistachio nuts (Pistacia vera L.), a high value-added food product.

TL;DR: In this article, an extension of the Variable Importance in Projection (VIP) parameter to multi-way arrays is proposed to highlight the most relevant features to predict the studied dependent properties either for interpretative purposes or to operate feature selection.

TL;DR: This work proposes two new lag selection methods, the first of which estimates a single lag structure for all variables, whereas the second one refines this procedure, providing the specific number of lags to be used for each individual variable.

TL;DR: This work introduces the custom made Enalos KNIME nodes, made publicly available by Novamechanics Ltd, as key nodes to develop robust and validated quantitative structure–property models (QSPRs).

TL;DR: This paper intends to improve the ICA statistical monitoring method by incorporating the ensemble learning approach and the Bayesian inference strategy, and a new performance-driven approach for IC number selection is proposed.

TL;DR: In this article, the authors presented a case study on how to calculate confidence limits based on bootstrap re-sampling and compared the bootstrap based confidence limits with the corresponding asymptotic confidence limits.

TL;DR: One-class partial least squares (OCPLS) classifier is investigated as a tool for multivariate statistical quality control (MSQC) as discussed by the authors, which can provide an effective tool for MSQC by including both SD and ACR of predicted response.

TL;DR: In this article, the basic ideas underlying two new multi-block techniques, the SO-PLS and the PO-plS regression methods, are discussed and different ways of interpreting the results for both methods are considered and illustrated by examples.

TL;DR: In this paper, a method based on the phenomenon of light scatter by fat globules and protein micelles has been proposed to predict fat and total protein content in raw milk.

TL;DR: An ameliorated TLBO is proposed called A-TLBO, adopted to adjust the hyper-parameters of least squares support vector machine (LS-SVM) in order to build NOx emissions model of a 330MW coal-fired boiler and obtain a well-generalized model.

TL;DR: The comparison of monitoring results shows that the proposed JITL–KPLS approach is superior to multiway KPLs and hierarchical KPLS, and it can achieve accurate detection of various types of process faults occurring in the batch operation.

TL;DR: The proposed algorithm has a superior ability both in detecting faulty conditions and fast adapting to new operating modes and the utility of the proposed method is demonstrated through a numerical example and a non-isothermal continuous stirred tank reactor (CSTR).

TL;DR: In this article, the authors demonstrate how paracetamol can be quantified inside blister packages using the combination of Raman spectroscopy and multivariate curve resolution-alternating least squares (MCR-ALS).

TL;DR: Five iterative imputation methods are compared and the r-EM imputation method performs well when the missing proportion of the missing data is under 20%, judging from results obtained from both real datasets examined.

TL;DR: The reasoning as well as the importance of partial memberships for chemometric classification is illustrated by a real-word application: astrocytoma brain tumor tissue grading for finding surgical excision borders.

TL;DR: In this article, a PCA (principal component analysis)-based diagnostic approach, combining the principal component scores with principal component loadings, was presented to determine the fault location of sensors in a pilot-scale SBR (sequencing batch reactor activated sludge process) wastewater treatment process.