scholarly journals Multivariate calibration applied to near-infrared spectroscopy for the quantitative analysis of dilute aqueous solutions

1994 ◽  
Author(s):  
David M. Haaland ◽  
Howland D. T. Jones
Keyword(s):  
Infrared Spectroscopy ◽  
Quantitative Analysis ◽  
Aqueous Solutions ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Multivariate Calibration ◽  
Dilute Aqueous Solutions

Linear transformations of multivariate calibration models in near infrared spectroscopy: A comparative study

2017 ◽  
Vol 25 (4) ◽  
pp. 223-230 ◽  
Author(s):  
Joseph Dubrovkin
Keyword(s):  
Infrared Spectroscopy ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Multivariate Calibration ◽  
Cetane Number ◽  
Total Protein Content ◽  
Prediction Errors ◽  
Calibration Data ◽  
Linear Transformations ◽  
Calibration Models

It was shown that linear transformations are suitable for use in multivariate calibration in near infrared spectroscopy as data compression tools. Partial Least Squares calibration models were built using spectral data transformed by expansion in the series of classical orthogonal polynomials, Fourier and wavelet harmonics. These models allowed effective prediction of the cetane number of diesel fuels, Brix and pol parameters of syrup in sugar production and fat and total protein content in milk. Depending on the compression ratio, prediction errors were no larger than 30% of corresponding errors obtained by the use of the non-transformed models. Although selection of the most suitable transformation depends on the calibration data and on the cross-validation method, in many cases Fourier transform gave satisfactory results.

scholarly journals Discrimination and Content Analysis of Fritillaria Using Near Infrared Spectroscopy

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Yu Meng ◽  
Shisheng Wang ◽  
Rui Cai ◽  
Bohai Jiang ◽  
Weijie Zhao
Keyword(s):  
Infrared Spectroscopy ◽  
Quantitative Analysis ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Partial Least Square ◽  
Least Square ◽  
Traditional Chinese Herbal Medicine ◽  
Total Alkaloids ◽  
Rapid Discrimination ◽  
Different Origins

Fritillaria is a traditional Chinese herbal medicine which can be used to moisten the lungs. The objective of this study is to develop simple, accurate, and solvent-free methods to discriminate and quantify Fritillaria herbs from seven different origins. Near infrared spectroscopy (NIRS) methods are established for the rapid discrimination of seven different Fritillaria samples and quantitative analysis of their total alkaloids. The scaling to first range method and the partial least square (PLS) method are used for the establishment of qualitative and quantitative analysis models. As a result of evaluation for the qualitative NIR model, the selectivity values between groups are always above 2, and the mistaken judgment rate of fifteen samples in prediction sets was zero. This means that the NIR model can be used to distinguish different species of Fritillaria herbs. The established quantitative NIR model can accurately predict the content of total alkaloids from Fritillaria samples.

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