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Title: Net analyte signal-based simultaneous determination of dyes in environmental samples using moving window partial least squares regression with UV-vis spectroscopy
Authors: Uludağ Üniversitesi/Fen-Edebiyat Fakültesi/Kimya Anabilim Dalı.
Şahin, Saliha
Sarıburun, Esra
Demir, Ceren
Keywords: Calibration
Ultraviolet spectroscopy
Calibration method
Disperse blue 79
Disperse dyes
Disperse red
Environmental sample
Moving window
Multivariate calibration methods
Net analyte signals
Partial least squares
Partial least squares regression
Root mean square errors
Simultaneous determinations
Spectral parameters
Spectral region
UV-vis spectrophotometry
UV-vis spectroscopy
Validation errors
Validation sets
Wavelength regions
Wavelength selection
Near-infrared spectroscopy
Multivariate calibration
Spectrophotometric determination
Wavelength range
Spectral regions
Human serum
Food science & technology
Issue Date: Dec-2009
Publisher: Royal Soc Chemistry
Citation: Şahin, S. vd. (2009). "Net analyte signal-based simultaneous determination of dyes in environmental samples using moving window partial least squares regression with UV-vis spectroscopy". Analytical Methods, 1(3), 208-214.
Abstract: The multivariate calibration methods-moving window selection partial least squares regression (MWPLSR) and net analyte signal (NAS)-were employed for simultaneous determination of a mixture of C.I. Disperse Blue 183, C.I. Disperse Blue 79. C.I. Disperse Red 82, C.I. Disperse Red 65, C.I. Disperse Yellow 211 and C.I. Disperse Orange 25 by UV-vis spectrophotometry. The absorption spectra of the six disperse dyes were recorded between 320 and 680 nm. A modified changeable size moving window partial least squares (CSMWPLS) and searching combination moving window partial least squares (SCM WPLS) were proposed to search for an optimized spectral interval and an optimized combination of spectral regions from informative regions obtained by MWPLSR. Different wavelength regions were selected by taking into account different spectral parameters including the starting wavelength, the ending wavelength and wavelength interval. It was found that wavelength selection improved the performance of the corresponding net analyte signal-partial least squares (NAS-PLS) model, in terms of root mean square error (RMSE), compared with the results obtained using whole spectra or direct combination of informative regions for each dye. The importance of calibration design was also investigated by calculating the prediction and validation errors. The influence of using independent validation sets were emphasized. The proposed calibration method gave better results in combination and informative spectral regions for determination of the six disperse dyes without prior separation.
ISSN: 1759-9660
Appears in Collections:Scopus
Web of Science

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