Quantitative determination of polyphosphate in sediments using Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR) spectroscopy and partial least squares regression

The Analyst ◽  
2012 ◽  
Vol 137 (16) ◽  
pp. 3704 ◽  
Author(s):  
Aazam Khoshmanesh ◽  
Perran L. M. Cook ◽  
Bayden R. Wood
Keyword(s):  
Fourier Transform ◽  
Quantitative Determination ◽  
Ftir Spectroscopy ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Attenuated Total Reflectance ◽  
Least Squares Regression ◽  
Total Reflectance

scholarly journals Rapid Quantitative Analysis of Forest Biomass Using Fourier Transform Infrared Spectroscopy and Partial Least Squares Regression

2016 ◽  
Vol 2016 ◽  
pp. 1-10 ◽  
Author(s):  
Gifty E. Acquah ◽  
Brian K. Via ◽  
Oladiran O. Fasina ◽  
Lori G. Eckhardt
Keyword(s):  
Fourier Transform ◽  
Chemical Composition ◽  
Ftir Spectroscopy ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Fourier Transform Infrared ◽  
Least Squares Regression ◽  
Forest Logging ◽  
Logging Residue

Fourier transform infrared reflectance (FTIR) spectroscopy has been used to predict properties of forest logging residue, a very heterogeneous feedstock material. Properties studied included the chemical composition, thermal reactivity, and energy content. The ability to rapidly determine these properties is vital in the optimization of conversion technologies for the successful commercialization of biobased products. Partial least squares regression of first derivative treated FTIR spectra had good correlations with the conventionally measured properties. For the chemical composition, constructed models generally did a better job of predicting the extractives and lignin content than the carbohydrates. In predicting the thermochemical properties, models for volatile matter and fixed carbon performed very well (i.e.,R2> 0.80, RPD > 2.0). The effect of reducing the wavenumber range to the fingerprint region for PLS modeling and the relationship between the chemical composition and higher heating value of logging residue were also explored. This study is new and different in that it is the first to use FTIR spectroscopy to quantitatively analyze forest logging residue, an abundant resource that can be used as a feedstock in the emerging low carbon economy. Furthermore, it provides a complete and systematic characterization of this heterogeneous raw material.

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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