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Chemometrics and Intelligent Laboratory Systems

ISSN: 0169-7439

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Datasets associated with articles published in Chemometrics and Intelligent Laboratory Systems

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1970
2024
1970 2024
21 results
  • Data for: MVC1_GUI: A MATLAB graphical user interface for first-order multivariate calibration. An upgrade including artificial neural networks modelling
    Software for first-order multivariate calibration developed as a MATLAB graphical user interface (GUI)
    • Dataset
  • Data for: Multi-models in predicting RNA Solvent Accessibility exhibit the contribution from none-sequential attributes and providing a globally stable modeling strategy
    Two datasets used in our work were concluded in this compressed file. All the RNA structral data are in PDB format, but few of them are boundle PDB format since the number of chains are too large.
    • Dataset
  • Data for: Deep Ranking Analysis by Power Eigenvectors (DRAPE): a polypharmacology case study
    A dataset comprising 55 molecules described by seven criteria was used. The criteria are composed of binding activity values for each target expressed as half maximal activity concentration (AC50), based on the dose-response curves, thus the smaller the concentration, the more active the molecules.
    • Dataset
  • Data for: Chemometrics modelling of temporal changes of ozone half hourly concentrations in different monitoring stations
    Ozone raw data corresponding to the submitted paper: Chemometrics modelling of temporal changes of ozone half hourly concentrations in different monitoring stations Authoes: Mahsa Dadashi, David Pages Farre, Isabel Hernandez, Romà Tauler
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  • Data for: Quantitative models for detecting the presence of lead in Curcumin using Raman spectroscopy
    Raman spectroscopic data from the complex that contains turmeric powder. The data also contains lead reference values.
    • Dataset
  • Dataset for SP-SDS Automated Colony Counters
    These images represent microorganisms culture experiments in Petri dishes using the SP-SDS technique. The images were acquired in a laboratory and include shadows, reflections, bubbles and agar contamination, including experiments with failed or unexpected results.
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  • Data for: Spectra Data Classification with Kernel Extreme Learning
    Datasets for Spectra Data Classification: "FTIR_Spectra_instant_coffee.csv": contains a collection of 56 mid infrared diffuse reflectance (MIR-DRIFT) spectra of lyophilized coffee produced from two species: arabica (29 samples) and canephora var. robusta (27 samples). The data are described in full in the journal paper "Near- and Mid-Infrared Spectroscopies in Food Authentication: Coffee Varietal Identification" (Downey G. et al, J. Agric. Food Chem. 45 (11) 4357-4361 (1997)). "MIRFreshMeats.csv": Duplicate acquisitions from 60 independent samples. Raw data matrix size [448 x 120]. Obtained using Fourier transform infrared (FTIR) spectroscopy with attenuated total reflectance (ATR) sampling. As described in "Mid-infrared spectroscopy and authenticity problems in selected meats: a feasibility study" Al-Jowder O, Kemsley E K, Wilson R. H.(1997) Food Chemistry 59 195-20. "MIR_Fruit_Purees.csv": contains a collection of 983 Mid-infrared spectra collected from different authenticated fruit purees in one of two classes: "Strawberry" (purees prepared from fresh whole fruits by the researchers) and "NON-Strawberry" (diverse collection of other purees, including: strawberry adulterated with other fruits and sugar solutions; raspberry; apple; blackcurrant; blackberry; plum; cherry; apricot; grape juice and mixtures of these.Spectra were acquired from each puree using attenuated total reflectance (ATR) sampling. The acquisition order was randomized with respect to sample type. The data are described in more detail in the journal paper "Use of Fourier transform infrared spectroscopy and partial least squares regression for the detection of adulteration of strawberry purees" Holland JK, Kemsley EK, Wilson RH. (1998). Journal of the Science of Food and Agriculture, 76, 263-269 "FTIR_Spectra_olive_oils.csv": contains a collection of 120 Mid-infrared spectra collected from 60 different authenticated extra virgin olive oils, supplied to the Institute of Food Research, UK, by the International Olive Oil Council.Spectra were acquired from each oil using attenuated total reflectance (ATR) sampling. The acquisition order was randomized with respect to the country of origin code. Once all the samples had been examined once, a second acquisition session commenced, to produce a second spectrum from each sample. Again the acquisition order was randomized with respect to country of origin. thus, duplicate spectra were collected from all samples. The data are described in full in the journal paper "FTIR spectroscopy and multivariate analysis can distinguish the geographic origin of extra virgin olive oils" (Tapp H.S. et al, J. Agric. Food Chem. 51 (21) 6110-5 (2003)). These data are free to analyse and redistribute for academic purpose; if you do so, please acknowledge the original sources (webpage and/or citation above).
    • Dataset
  • Data for: Variable Selection by Double Competitive Adaptive Reweighted Sampling for Calibration Transfer of Near Infrared Spectra
    The corn dataset
    • Dataset
  • Data for: Comparison of Multi-response Prediction Methods
    Dataset: NIR_Dough --------------------------- Number of Observations: 72 A list of three items: NIR: A matrix of dimension 72 x 700 Ingredient: A matrix of dimension 72 x 4 train: A logical vector representing test and training samples Dataset: Raman-PUFA ----------------------------- Number of Observations: 1096 A list of three items: Raman: A matrix of dimension 69 x 1096 Pufa: A matrix of dimension 69 x 2 train: A logical vector representing test and training samples
    • Dataset
  • Data for: Prediction of liquidus temperature for complex electrolyte systems Na3AlF6-AlF3-CaF2-MgF2-Al2O3-KF-LiF based on the machine learning methods
    The 245 dataset used for building the prediction model as training dataset.
    • Dataset
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