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543 Newest Publications in journal of chemometrics

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Issue Information

19-Jan-2018 | Journal of Chemometrics, 2018

No abstract is available for this article.

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Mapping of Activity through Dichotomic Scores (MADS): A new chemoinformatic approach to detect activity‐rich structural regions

19-Jan-2018 | Roberto Todeschini, Viviana Consonni, Davide Ballabio, Francesca Grisoni, Journal of Chemometrics, 2018

Abstract A new chemoinformatic approach, called Mapping of Activity through Dichotomic Scores, is introduced. Its goal is the supervised projection of molecules, represented with strings of binary digits expressing the presence or absence of selected structural features, onto a novel ...

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Fault detection and diagnosis strategy based on a weighted and combined index in the residual subspace associated with PCA

12-Jan-2018 | Cheng Zhang, Xianwen Gao, Tao Xu, Yuan Li, Yujun Pang, Journal of Chemometrics, 2018

Abstract Process monitoring and diagnosis are crucial for efficient and optimal operation of a chemical plant. Most multivariate statistical process monitoring strategies, such as principal component analysis, kernel principal component analysis, and dynamic principal component analysis, take ...

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Modeling of Hansen's solubility parameters of aripiprazole, ziprasidone, and their impurities: A nonparametric comparison of models for prediction of drug absorption sites

12-Jan-2018 | Darija Obradović, Filip Andrić, Mario Zlatović, Danica Agbaba, Journal of Chemometrics, 2018

Abstract Aripiprazole and ziprasidone are atypical antipsychotic drugs with the effect on positive and negative symptoms of schizophrenia, mania, and mixed states of bipolar disorder. Hansen's solubility parameters, δd, δp, and δh, which account for dispersive, polarizable, and hydrogen ...

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Chemometrics in laser‐induced breakdown spectroscopy

12-Jan-2018 | Tianlong Zhang, Hongsheng Tang, Hua Li, Journal of Chemometrics, 2018

Abstract Laser‐induced breakdown spectroscopy (LIBS) is a new type of elemental analytical technology with the advantages of real‐time, online, and noncontact as well as enabling the simultaneous analysis of multiple elements. It has become a frontier analytical technique in spectral analysis. ...

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Confidence ellipsoids for ASCA models based on multivariate regression theory

12-Jan-2018 | Kristian Hovde Liland, Age Smilde, Federico Marini, Tormod Næs, Journal of Chemometrics, 2018

Abstract In analysis of variance simultaneous component analysis, permutation testing is the standard way of assessing uncertainty of effect level estimates. This article introduces an analytical solution to the assessment of uncertainty through classical multivariate regression theory. We ...

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Contribution of image processing for analyzing the cellular structure of cork

27-Dec-2017 | Aurélie Lagorce‐Tachon, Fabrice Mairesse, Thomas Karbowiak, Régis D. Gougeon, Jean‐Pierre Bellat, Tadeusz Sliwa, Jea ..., Journal of Chemometrics, 2017

Abstract The alveolar structure of cork confers to this natural material specific physical properties such as low permeability to liquids and gases, advanced thermal and acoustic insulation, and high elasticity. In this paper, a morphological analysis of natural cork cells is presented ...

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Issue Information

24-Oct-2017 | Journal of Chemometrics, 2017

No abstract is available for this article.

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Issue Information

05-Sep-2017 | Journal of Chemometrics, 2017

No abstract is available for this article.

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Post‐modified non‐negative matrix factorization for deconvoluting the gene expression profiles of specific cell types from heterogeneous clinical samples based on RNA‐sequencing data

31-Aug-2017 | Yuan Liu, Yu Liang, Qifan Kuang, Fanfan Xie, Yingyi Hao, Zhining Wen, Menglong Li, Journal of Chemometrics, 2017

Abstract The application of supervised algorithms in clinical practice has been limited by the lack of information on pure cell types. Several supervised algorithms have been proposed to estimate the gene expression patterns of specific cell types from heterogeneous samples. Post‐modified ...

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