Journal of Chemometrics最新文献_第10页

Characterization of Chemical Information and Content Prediction of Dendrobium officinale Based on ATR-FTIR 基于ATR-FTIR的铁皮石斛化学信息表征及含量预测

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-11-06 DOI: 10.1002/cem.3626

Peiyuan Li, Tao Shen, Shaobing Yang, Zhitian Zuo, Yuanzhong Wang, Qiang Hu

引用次数: 0

Three-Way Data Reduction Based on Essential Information 基于基本信息的三向数据约简

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-11-05 DOI: 10.1002/cem.3617

Raffaele Vitale, Azar Azizi, Mahdiyeh Ghaffari, Nematollah Omidikia, Cyril Ruckebusch

{"title":"Three-Way Data Reduction Based on Essential Information","authors":"Raffaele Vitale, Azar Azizi, Mahdiyeh Ghaffari, Nematollah Omidikia, Cyril Ruckebusch","doi":"10.1002/cem.3617","DOIUrl":"10.1002/cem.3617","url":null,"abstract":"In this article, the idea of essential information-based compression is extended to trilinear datasets. This basically boils down to identifying and labelling the essential rows (ERs), columns (ECs) and tubes (ETs) of such three-dimensional datasets that allow by themselves to reconstruct in a linear way the entire space of the original measurements. ERs, ECs and ETs can be determined by exploiting convex geometry computational approaches such as convex hull or convex polytope estimations and can be used to generate a reduced version of the data at hand. These compressed data and their uncompressed counterpart share the same multilinear properties and their factorisation (carried out by means of, for example, parallel factor analysis–alternating least squares [PARAFAC-ALS]) yield, in principle, indistinguishable results. More in detail, an algorithm for the assessment and extraction of the essential information encoded in trilinear data structures is here proposed. Its performance was evaluated in both real-world and simulated scenarios which permitted to highlight the benefits that this novel data reduction strategy can bring in domains like multiway fluorescence spectroscopy and imaging.","PeriodicalId":15274,"journal":{"name":"Journal of Chemometrics","volume":"38 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cem.3617","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fault Detection Strategy of Partial Least Squares Based on Temporal Neighborhood Difference 基于时间邻域差分的偏最小二乘故障检测策略

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-11-05 DOI: 10.1002/cem.3621

Liwei Feng, Shaofeng Guo, Yifei Wu, Yu Xing, Yuan Li

{"title":"Fault Detection Strategy of Partial Least Squares Based on Temporal Neighborhood Difference","authors":"Liwei Feng, Shaofeng Guo, Yifei Wu, Yu Xing, Yuan Li","doi":"10.1002/cem.3621","DOIUrl":"10.1002/cem.3621","url":null,"abstract":"<div>\u0000 \u0000 Aiming at the difficulty of detecting time-lag faults in dynamic processes, a fault detection strategy based on time neighborhood difference (TND) is proposed, and it is introduced into the partial least squares (PLS) method to suggest the PLS-TND fault detection method. The TND method takes the mean to the multibatch training set to obtain a baseline training set, and it constructs the mean squared Euclidean distance (MSED) statistic by calculating the average distance between the sample's first k-moments neighborhood samples and samples at the same moment in the baseline training set. The TND method can help the PLS method to effectively detect time-lag faults and significantly improve the fault detection capability of PLS by measuring the overall positional difference between the temporal neighborhood sample set of the sample and its temporal neighborhood sample set in the baseline training set. The PLS-TND method is compared with some classical fault detection methods through a numerical simulation process and a Continuous Stirred Tank Reactor (CSTR) system design fault detection experiment. The PLS-TND method gives the best performance of fault detection.\u0000 </div>","PeriodicalId":15274,"journal":{"name":"Journal of Chemometrics","volume":"38 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860386","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dynamic Multiblock Regression for Process Modelling 过程建模的动态多块回归

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-11-04 DOI: 10.1002/cem.3618

Marco Cattaldo, Alberto Ferrer, Ingrid Måge

引用次数: 0

SFMD-X: A New Functional Data Classifier Based on Shrinkage Functional Mahalanobis Distance SFMD-X：一种新的基于收缩函数马氏距离的功能数据分类器

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-11-04 DOI: 10.1002/cem.3615

Shunke Bao, Jiakun Guo, Zhouping Li

引用次数: 0

A Practical Framework Integrating Two-Way Chemometric Methods With Three-Way Ones for the Analysis of Hyphenated Chromatographic Data of Complex Systems 将双向化学计量学方法与三向化学计量学方法相结合的实用框架，用于分析复杂系统的联用色谱数据

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-11-01 DOI: 10.1002/cem.3625

Zhang-Feng Tang, Wei-Wei Wei, Zhi-Guo Wang, Wen Du, Zeng-Ping Chen

{"title":"A Practical Framework Integrating Two-Way Chemometric Methods With Three-Way Ones for the Analysis of Hyphenated Chromatographic Data of Complex Systems","authors":"Zhang-Feng Tang, Wei-Wei Wei, Zhi-Guo Wang, Wen Du, Zeng-Ping Chen","doi":"10.1002/cem.3625","DOIUrl":"10.1002/cem.3625","url":null,"abstract":"<div>\u0000 \u0000 Hyphenated chromatographic techniques are widely used to analyze and characterize complex samples. Chemometric methods are generally needed to extract the qualitative and quantitative information of the target analytes from complex hyphenated chromatographic data. However, neither two-way nor three-way chemometric methods are efficient enough in analyzing hyphenated chromatographic data with both severe peak overlapping and retention time shift across samples. To address this issue, a practical framework was proposed herein. It consists of three chemometric algorithms, that is, (1) “fix-sized moving window evolving target spectral projection” for locating the possible peak positions of the target analytes, (2) “target identification based on singular value comparison” for determining whether the identified peaks are indeed the chromatographic peaks of the target analytes, and (3) “fix-sized moving window evolving trilinear decomposition” for obtaining the quantitative results of the target analytes. Experimental results on the GC-MS data sets of mixture samples of 10 compounds verified that the proposed framework could deal with the problems of both severe peak overlapping and retention time shift across samples. The proposed framework has the advantages of simplicity in concept, easy implementation, and good performance and hence is expected to be a competitive alternative to existing methods for the analysis of hyphenated chromatographic data of complex samples.\u0000 </div>","PeriodicalId":15274,"journal":{"name":"Journal of Chemometrics","volume":"38 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

On the Properties of PLS for Analyzing Two-Level Factorial Experimental Designs PLS在分析两水平析因试验设计中的特性

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-10-25 DOI: 10.1002/cem.3620

Joan Borràs-Ferrís, Abel Folch-Fortuny, Alberto Ferrer

引用次数: 0

3D Fluorescence Spectroscopy Combined With Chemometrics as a Tool for Control of Imprinted Protein Purification From Template Molecules 三维荧光光谱结合化学计量学作为模板分子印迹蛋白纯化控制工具

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-10-25 DOI: 10.1002/cem.3622

Natalia A. Burmistrova, Polina M. Ilicheva, Kirill Yu. Presnyakov, Pavel S. Pidenko, Douglas N. Rutledge

引用次数: 0

On the Replicability of the Thermodynamic Modeling of Spectroscopic Titration Data in the Nickel(II) En System 镍（II） En体系光谱滴定数据热力学模型的可复制性

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-10-23 DOI: 10.1002/cem.3619

Fenton C. Lawler, Ryan S. Storteboom, Plinio D. Rosales-Lopez, Madison N. Hoogstra, Katherine J. Selvaggio, Trevina Chen, Krista A. Zogg, Dafna L. Heule, Noah J. Pehrson, Aerin E. Baker, Douglas A. Vander Griend

{"title":"On the Replicability of the Thermodynamic Modeling of Spectroscopic Titration Data in the Nickel(II) En System","authors":"Fenton C. Lawler, Ryan S. Storteboom, Plinio D. Rosales-Lopez, Madison N. Hoogstra, Katherine J. Selvaggio, Trevina Chen, Krista A. Zogg, Dafna L. Heule, Noah J. Pehrson, Aerin E. Baker, Douglas A. Vander Griend","doi":"10.1002/cem.3619","DOIUrl":"10.1002/cem.3619","url":null,"abstract":"<div>\u0000 \u0000 Characterizing complicated solution phase systems in situ requires advanced modeling techniques to capture the intricate balances between the many chemical species. Due to the error inherent in any scientific measurement, a spectrophotometric titration experiment with nickel(II) and ethylenediamine (en) was repeated six times using an autotitrator to test the replicability of the data and the consistency of the resulting thermodynamic model. All six datasets could be modeled very tightly (R2 > 99.9999%) with the following eight complexes: [Ni]2+, [Ni2en]4+, [Nien]2+, [Ni2en3]4+, [Nien2]2+, [Ni2en5]4+, [Nien3]2+, and [Nien6]2+. The logK values for the stepwise associative reactions agree with existing literature values for the majority species ([Nienn = 1–3]2+) and matched expectations for the minority species; 95% confidence intervals for each logK value were determined via bootstrapping, which quantifies the variability in the binding constant value that is supported by a given dataset. The repeated experiments, which could not be successfully concatenated together, demonstrate that replication is crucial to capturing all the variability in the logK values. Conversely, bootstrapped confidence intervals across multiple experiments can be readily combined to generate an appropriate range for an experimentally determined binding constant.\u0000 </div>","PeriodicalId":15274,"journal":{"name":"Journal of Chemometrics","volume":"38 12","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142861954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Analytical Figures of Merit in Univariate, Multivariate, and Multiway Calibration: What Have We Learned? What Do We Still Need to Learn? 单变量、多变量和多途径校准中的优越性分析图：我们学到了什么？我们还需要学习什么？

IF 2.1 4区化学

Journal of Chemometrics Pub Date : 2024-10-23 DOI: 10.1002/cem.3613

Alejandro C. Olivieri

{"title":"Analytical Figures of Merit in Univariate, Multivariate, and Multiway Calibration: What Have We Learned? What Do We Still Need to Learn?","authors":"Alejandro C. Olivieri","doi":"10.1002/cem.3613","DOIUrl":"10.1002/cem.3613","url":null,"abstract":"<div>\u0000 \u0000 An overview of the status of the research in analytical figures of merit is provided, including all calibration scenarios from univariate to multivariate and multiway analytical protocols. Both linear and nonlinear multivariate models are considered. Starting with the simplest multivariate model, inverse least-squares regression, the basic concepts of sensitivity, sample leverage, and limit of detection are introduced. The extension to other multivariate models is discussed, as well as to nonlinear models based on radial basis functions, kernel partial least-squares, and multilayer feed-forward artificial neural networks. Finally, multiway calibration models are discussed, including multilinear decomposition models such as parallel factor analysis (PARAFAC) and multivariate curve resolution–alternating least-squares (MCR-ALS). In the latter case, recent developments concerning the pervasive phenomenon of rotational ambiguity are discussed. Unfinished works and areas where further research efforts are needed to develop closed-form expressions and to fully understand their meaning are included.\u0000 </div>","PeriodicalId":15274,"journal":{"name":"Journal of Chemometrics","volume":"38 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0