Who is wining? A comparison of humans versus computers for calibration model building

2021 ◽  
Author(s):  
Morten Arendt Rasmussen ◽  
Åsmund Rinnan ◽  
Anne Bech Risum ◽  
Rasmus Bro
Keyword(s):  
Model Building ◽  
Calibration Model

scholarly journals Analysis of functional groups in atmospheric aerosols by infrared spectroscopy: sparse methods for statistical selection of relevant absorption bands

2016 ◽  
Author(s):  
Satoshi Takahama ◽  
Giulia Ruggeri ◽  
Ann M. Dillner
Keyword(s):  
Infrared Spectroscopy ◽  
Infrared Spectra ◽  
Atmospheric Aerosols ◽  
Model Building ◽  
Quantitative Prediction ◽  
Calibration Model ◽  
Aerosol Composition ◽  
Absorption Bands ◽  
Calibration Models ◽  
Selection Of

Abstract. We present an evaluation of four algorithms for achieving sparsity in Fourier Transform Infrared Spectroscopy calibration models. Sparse calibration models exclude unnecessary wavenumbers from infrared spectra during the model building process, permitting identification and evaluation of the most relevant vibrational modes of molecules in complex aerosol mixtures required to make quantitative predictions of various measures of aerosol composition. We study two types of models: one which predicts alcohol COH, carboxylic COH, alkane CH, and carbonyl CO functional group (FG) abundances in ambient samples based on laboratory calibration standards, and another which predicts thermal optical reflectance (TOR) organic carbon (OC) and elemental carbon (EC) mass in new ambient samples by direct calibration of infrared spectra to a set of ambient samples reserved for calibration. We describe the development and selection of each calibration model, and evaluate the effect of sparsity on prediction performance. Finally, we ascribe interpretation to absorption bands used in quantitative prediction of FGs and TOR OC and EC concentrations.

scholarly journals Implementation of Non Destructive FTNIR Method for Quick Estimation of Peanut Quality Based on FFA and Peroxide Value

2021 ◽  
Author(s):  
Rakesh Kumar Kumar Raigar ◽  
Shubhangi Srivast ◽  
Hari Niwas Mishra
Keyword(s):  
Peroxide Value ◽  
Diffuse Reflectance ◽  
Near Infrared ◽  
Model Building ◽  
Nir Spectroscopy ◽  
Quality Parameters ◽  
Calibration Model ◽  
Peanut Kernel ◽  
Non Destructive

Abstract The possibility of rapid estimation of moisture, protein, fat, free fatty acid (FFA), and peroxide value (PV) content in peanut kernel was studied by Fourier transform near-infrared spectroscopy (FTNIR) in the diffuse reflectance mode along with chemometric technic. The moisture, fat and protein of fresh and damaged seeds of peanuts ranging from 3 to 9 %, 45 to 57 % and 23 to 27 % respectively, were used for the calibration model building based on partial least squares (PLS) regression. The peanut samples had major peaks at wavenumbers 53.0853, 4954.98, 4464.03, 4070.85, 74.75.63, 8230.21, and 6178.13 in per cm. First and second derivate mathematical preprocessing was also applied in order to eliminate multiple baselines for different chemical quality parameters of peanut. The FFA had the lowest value of calibration and validation errors (0.579 and 0.738) followed by the protein (0.736 and 0.765). The quality of peanut seeds with lowest root mean square error of cross validation of 0.76 and maximum correlation coefficient (R2) of 96.8 was obtained. The comprehensive results signify that FT-NIR spectroscopy can be used for rapid, non-destructive quantification of quality parameters in peanuts.

scholarly journals Implementation of Non Destructive FTNIR Method for Quick Estimation of Peanut Quality Based on FFA and Peroxide Value

2021 ◽  
Author(s):  
Rakesh Kumar Kumar Raigar ◽  
Shubhangi Srivast ◽  
Hari Niwas Mishra
Keyword(s):  
Peroxide Value ◽  
Near Infrared ◽  
Model Building ◽  
Nir Spectroscopy ◽  
Quality Parameters ◽  
Multiple Baseline ◽  
Calibration Model ◽  
Peanut Kernel ◽  
Non Destructive

Abstract The possibility of rapid estimation of moisture, protein, fat, free fatty acid (FFA), and peroxide value (PV) content in peanut kernel was studied by Fourier transform near-infrared spectroscopy (FTNIR) in the diffuse reflectance mode along with chemometric technic. The moisture, fat and protein of fresh and damaged seeds of peanuts ranging from 3 to 9 %, 45 to 57 % and 23 to 27 % respectively, were used for the calibration model building based on partial least squares (PLS) regression. The peanut samples had major peaks at wavenumbers 53.0853, 4954.98, 4464.03, 4070.85, 74.75.63, 8230.21, and 6178.13 in per cm. First and second derivate mathematical preprocessing was also applied in order to eliminate multiple baseline for different chemical quality parameters of peanut. The FFA had the lowest value of calibration and validation errors (0.579 and 0.738) followed by the protein (0.736 and 0.765). The quality of peanut seeds with lowest root mean square error of cross validation of 0.76 and maximum correlation coefficient (R2) of 96.8 was obtained. The comprehensive results signify that FT-NIR spectroscopy can be used for rapid, non destructive quantification of quality parameters in peanut.

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