Journal of Chemometrics

Cover image for Vol. 27 Issue 1-2

January-February 2013

Volume 27, Issue 1-2

Pages i–iii, 1–41

  1. Issue Information

    1. Top of page
    2. Issue Information
    3. Meeting Report
    4. Research Articles
    1. Issue Information (pages i–iii)

      Version of Record online: 20 FEB 2013 | DOI: 10.1002/cem.2486

  2. Meeting Report

    1. Top of page
    2. Issue Information
    3. Meeting Report
    4. Research Articles
    1. You have free access to this content
      Report on a meeting on rotational ambiguity in soft-modelling analyses (pages 1–2)

      Anna de Juan, Hamid Abdollahi, Marcel Maeder, Róbert Rajkó and Romá Tauler

      Version of Record online: 25 DEC 2012 | DOI: 10.1002/cem.2484

  3. Research Articles

    1. Top of page
    2. Issue Information
    3. Meeting Report
    4. Research Articles
    1. Automatic scatter detection in fluorescence landscapes by means of spherical principal component analysis (pages 3–11)

      Ewelina Kotwa, Bo Jørgensen, Per B. Brockhoff and Stina Frosch

      Version of Record online: 30 JAN 2013 | DOI: 10.1002/cem.2485

      This work presents a new fast method, using spherical principal component analysis (S-PCA), for the identification of Rayleigh and Raman scatter in fluorescence excitation-emission (EEM) landscapes. The performance of the method is compared to the previous approach based on ROBPCA. It is shown that the subsequent PARAFAC models fitted to EEM data after scatter identification using either ROBPCA or S-PCA are comparable, however, the modified method based on S-PCA clearly outperforms the original approach in relation to computational time.

    2. Comparative study of Box–Behnken, central composite, and Doehlert matrix for multivariate optimization of Pb (II) adsorption onto Robinia tree leaves (pages 12–20)

      Javad Zolgharnein, Ali Shahmoradi and Jahan B. Ghasemi

      Version of Record online: 7 FEB 2013 | DOI: 10.1002/cem.2487

      A comparative study of Box-Behnken(BBD), Central composite(CCD) and Doehlert matrix(DM) was performed on the adsorption of Pb (II) by Robinia tree leaves. Uptake capacity (q) and removal efficiency (R) of Pb (II) biosorption have been evaluated with all of the above approaches. The advantages and limitations of these different response surfaces have been experimentally considered. The results show the different statistical predictability of DM and BBD design at 95 % confidence level comparable to some extent with that of CCD at some extreme conditions.

    3. QSAR, docking and ADMET studies of camptothecin derivatives as inhibitors of DNA topoisomerase-I (pages 21–33)

      Dharmendra K. Yadav and Feroz Khan

      Version of Record online: 10 FEB 2013 | DOI: 10.1002/cem.2488

      A quantitative structure activity relationship (QSAR) model for predicting anticancer activity of camptothecin derivatives against DNA Topoisomerase-I was developed by using multiple linear regression method. The QSAR study indicates that chemical descriptors, namely connectivity index, electron affinity, molecular weight, and ether group count are correlated well with activity. Screening study for drug likeness, ADME and toxicity risk showed that compounds CPT9, CPT14, CPT20, CPT21 and CPT22 exhibit marked anticancer activity. The docking study also showed high binding affinity of these active derivatives.

    4. Application of maximum likelihood multivariate curve resolution to noisy data sets (pages 34–41)

      Mahsa Dadashi, Hamid Abdollahi and Roma Tauler

      Version of Record online: 5 FEB 2013 | DOI: 10.1002/cem.2489

      Two different maximum likelihood approaches for multivariate curve resolution of three experimental data sets are used. The results are compared with the standard MCR-ALS results. It is shown that profiles obtained by MLPCA-MCR-ALS are practically identical to those obtained by MCR-WALS.