Selecting the optimum number of partial least squares components for the calibration of attenuated total reflectance-mid-infrared spectra of undesigned kerosene samples

2007 ◽  
Vol 585 (2) ◽  
pp. 253-265 ◽  
Author(s):  
M.P. Gómez-Carracedo ◽  
J.M. Andrade ◽  
D.N. Rutledge ◽  
N.M. Faber
Keyword(s):  
Least Squares ◽  
Partial Least Squares ◽  
Infrared Spectra ◽  
Attenuated Total Reflectance ◽  
Optimum Number ◽  
Mid Infrared ◽  
Total Reflectance

Partial Least-Squares Quantitative Analysis of Infrared Spectroscopic Data. Part II: Application to Detergent Analysis

1988 ◽  
Vol 42 (2) ◽  
pp. 228-236 ◽  
Author(s):  
M. P. Fuller ◽  
G. L. Ritter ◽  
C. S. Draper
Keyword(s):  
Quantitative Analysis ◽  
Least Squares ◽  
Partial Least Squares ◽  
Spectroscopic Data ◽  
Statistical Approach ◽  
Attenuated Total Reflectance ◽  
Polypropylene Glycol ◽  
Mid Infrared ◽  
Total Reflectance ◽  
Commercial Detergent

An implementation of the PLS (partial least-squares) statistical approach to quantitative analysis was applied to a set of mid-infrared spectra obtained from a series of commercial detergent samples. The components analyzed included the base detergent, sodium benzoate, 2-propanol, 1,2-propanediol, polypropylene glycol, and glycerol. The samples were analyzed with the use of a horizontal attenuated total reflectance (ATR) accessory equipped with a zinc selenide crystal. The PLS model created in the calibration was found to provide excellent results for a set of validation samples.

scholarly journals Quantitative determination of naltrexone by attenuated total reflectance – FTIR spectrometry using partial least squares (PLS) wavelength selection

2009 ◽  
Vol 23 (2) ◽  
pp. 113-121 ◽  
Author(s):  
Mohammadreza Khanmohammadi ◽  
Hamid Mobedi ◽  
Elaheh Mobedi ◽  
Kazem Kargosha ◽  
Amir Bagheri Garmarudi ◽  
...  
Keyword(s):  
Quantitative Determination ◽  
Least Squares ◽  
Partial Least Squares ◽  
Reference Method ◽  
Attenuated Total Reflectance ◽  
Infrared Spectrometry ◽  
Wavelength Selection ◽  
Statistical Parameters ◽  
Total Reflectance

A new method is presented for quantitative determination of naltrexone in aqueous solutions based up on the wavelength selection in mid-FTIR spectra using partial least squares (PLS) technique. The main aim is to find wavelengths which produce significant improvements in PLS prediction. PLS wavelength selection treatment is performed on the data obtained by attenuated total reflectance Fourier transform infrared spectrometry in 830–1800 cm−1wavenumber range. No separation or extraction steps are required prior to determination procedure and a simple pretreatment is performed. Absorbance spectra were employed for measurements using a set of 7 aqueous standard solutions of naltrexone. The method is applicable for pharmaceutical samples in aqueous solution in the presence of impurities, while it is simple, rapid and accurate. The results obtained from real samples were compared with those obtained using Ultra Violet spectrophotometry as a reference method. Statistical parameters such as R2, REP, RMSEC and RMSECV were evaluated, and number of factors, number of scans and resolution were also optimized. In this method R2and RMSEC for proposed procedure have been found to be 0.9983 and 0.1297, respectively.

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