Variable Selection, Outlier Detection, and Figures of Merit Estimation in a Partial Least-Squares Regression Multivariate Calibration Model. A Case Study for the Determination of Quality Parameters in the Alcohol Industry by Near-Infrared Spectroscopy

2007 ◽  
Vol 55 (21) ◽  
pp. 8331-8338 ◽  
Author(s):  
Patrícia Valderrama ◽  
Jez Willian B. Braga ◽  
Ronei Jesus Poppi
Keyword(s):  
Partial Least Squares Regression ◽  
Near Infrared ◽  
Multivariate Calibration ◽  
Quality Parameters ◽  
Calibration Model ◽  
Least Squares Regression ◽  
Figures Of Merit ◽  
Alcohol Industry

scholarly journals The application of NIR spectroscopy in moisture determining of vegetable seeds

2020 ◽  
Vol 38 (No. 2) ◽  
pp. 131-136
Author(s):  
Wojciech Poćwiardowski ◽  
Joanna Szulc ◽  
Grażyna Gozdecka
Keyword(s):  
Experimental Data ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Calibration Model ◽  
Least Squares Regression ◽  
Moisture Analysis ◽  
Non Destructive

The aim of the study was to elaborate a universal calibration for the near infrared (NIR) spectrophotometer to determine the moisture of various kinds of vegetable seeds. The research was conducted on the seeds of 5 types of vegetables – carrot, parsley, lettuce, radish and beetroot. For the spectra correlation with moisture values, the method of partial least squares regression (PLS) was used. The resulting qualitative indicators of a calibration model (R = 0.9968, Q = 0.8904) confirmed an excellent fit of the obtained calibration to the experimental data. As a result of the study, the possibilities of creating a calibration model for NIR spectrophotometer for non-destructive moisture analysis of various kinds of vegetable seeds was confirmed.<br /><br />

scholarly journals Feasibility of Determination of Foodborne Microbe Contamination of Fresh-Cut Shredded Cabbage Using SW-NIR

2019 ◽  
Vol 1 (2) ◽  
pp. 246-256
Author(s):  
Benjamaporn Matulaprungsan ◽  
Chalermchai Wongs-Aree ◽  
Pathompong Penchaiya ◽  
Phonkrit Maniwara ◽  
Sirichai Kanlayanarat ◽  
...  
Keyword(s):  
Quantitative Measurement ◽  
Partial Least Squares Regression ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Sample Type ◽  
Least Squares Regression ◽  
Calibration Equation ◽  
E Coli ◽  
Total Bacteria

Shredded cabbage is widely used in much ready-to-eat food. Therefore, rapid methods for detecting and monitoring the contamination of foodborne microbes is essential. Short wavelength near infrared (SW-NIR) spectroscopy was applied on two types of solutions, a drained solution from the outer surface of the shredded cabbage (SC) and a ground solution of shredded cabbage (GC) which were inoculated with a mixture of two bacterial suspensions, Escherichia coli and Salmonella typhimurium. NIR spectra of around 700 to 1100 nm were collected from the samples after 0, 4, and 8 h at 37 °C incubation, along with the growth of total bacteria, E. coli and S. typhimurium. The raw spectra were obtained from both sample types, clearly separated with the increase of incubation time. The first derivative, a Savitzky–Golay pretreatment, was applied on the GC spectra, while the second derivative was applied on the SC spectra before developing the calibration equation, using partial least squares regression (PLS). The obtained correlation (r) of the SC spectra was higher than the GC spectra, while the standard error of cross-validation (SECV) was lower. The ratio of prediction of deviation (RPD) of the SC spectra was higher than the GC spectra, especially in total bacteria, quite normal for the E. coli but relatively low for the S. typhimurium. The prediction results of microbial spoilage were more reliable on the SC than on the GC spectra. Total bacterial detection was best for quantitative measurement, as E. coli contamination could only be distinguished between high and low values. Conversely, S. typhimurium predictions were not optimal for either sample type. The SW-NIR shows the feasibility for detecting the existence of microbes in the solution obtained from SC, but for a more specific application for discrimination or quantitation is needed, proving further research in still required.

DWT-PLS Regression on Near-Infrared Spectra for Moisture and Volatile Determination of Coal

2013 ◽  
Vol 848 ◽  
pp. 313-316
Author(s):  
Xiao Li Yang ◽  
Fan Wang ◽  
Ji Shu Chen ◽  
Gong Zhe Ma
Keyword(s):  
Partial Least Squares Regression ◽  
Bituminous Coal ◽  
Near Infrared ◽  
Parameters Optimization ◽  
Discrete Wavelet ◽  
Pls Regression ◽  
Least Squares Regression ◽  
Satisfactory Performance ◽  
Near Infrared Spectra

We studied moisture and volatile determination in bituminous coal samples using near-infrared (NIR) spectra. This research was developted by applying partial least squares regression (PLS) and discrete wavelet transform (DWT). Firstly, NIR spectra were pre-processed by DWT for fitting and compression. Then, DWT coefficients were used to build regression model with PLS. We used NIR spectra to determination moisture and volatile determination in coal samples seperately and simultaneously. Through parameters optimization, the results show that DWT-PLS can obtain satisfactory performance for separate and simultanous determination.

Simultaneous Measurements of Glucose, Glutamine, Ammonia, Lactate, and Glutamate in Aqueous Solutions by Near-Infrared Spectroscopy

1996 ◽  
Vol 50 (2) ◽  
pp. 270-276 ◽  
Author(s):  
Hoeil Chung ◽  
Mark A. Arnold ◽  
Martin Rhiel ◽  
David W. Murhammer
Keyword(s):  
Aqueous Solutions ◽  
Partial Least Squares Regression ◽  
Near Infrared ◽  
Multivariate Calibration ◽  
Least Squares Regression ◽  
Fermentation Processes ◽  
Near Ir ◽  
Calibration Models ◽  
Concentration Levels ◽  
Absorbance Spectra

Calibration models are generated and evaluated for the measurement of five different components in synthetic mixtures prepared in aqueous solutions. Mixtures of glucose, glutamine, ammonia, lactate, and glutamate were prepared to simulate concentration levels expected during routine bioreactor fermentation processes. Near-IR spectra were collected from these solutions over the spectral range from 5000 to 4000 cm−1. This spectral information was used to build individual multivariate calibration models for each analyte. Models were constructed on the basis of partial least-squares regression of raw and Fourier filtered absorbance spectra. Each analyte could be detected selectively with mean percent errors of prediction ranging from 4 to 8%.

scholarly journals Rapid Estimation of Potato Quality Parameters by a Portable Near-Infrared Spectroscopy Device

Sensors ◽  
2021 ◽  
Vol 21 (24) ◽  
pp. 8222
Author(s):  
Olga Escuredo ◽  
Laura Meno ◽  
María Shantal Rodríguez-Flores ◽  
Maria Carmen Seijo
Keyword(s):  
Infrared Spectroscopy ◽  
Near Infrared Spectroscopy ◽  
Dry Matter ◽  
Near Infrared ◽  
Reducing Sugars ◽  
Quality Parameters ◽  
Portable Devices ◽  
Calibration Model ◽  
Least Squares Regression ◽  
Potato Quality

The aim of the present work was to determine the main quality parameters on tuber potato using a portable near-infrared spectroscopy device (MicroNIR). Potato tubers protected by the Protected Geographical Indication (PGI “Patata de Galicia”, Spain) were analyzed both using chemical methods of reference and also using the NIR methodology for the determination of important parameters for tuber commercialization, such as dry matter and reducing sugars. MicroNIR technology allows for the attainment/estimation of dry matter and reducing sugars in the warehouses by directly measuring the tubers without a chemical treatment and destruction of samples. The principal component analysis and modified partial least squares regression method were used to develop the NIR calibration model. The best determination coefficients obtained for dry matter and reducing sugars were of 0.72 and 0.55, respectively, and with acceptable standard errors of cross-validation. Near-infrared spectroscopy was established as an effective tool to obtain prediction equations of these potato quality parameters. At the same time, the efficiency of portable devices for taking instantaneous measurements of crucial quality parameters is useful for potato processors.

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