Study of the scattering effects on NIR data for the prediction of ash content using EMSC correction factors

TY - JOUR

T1 - Study of the scattering effects on NIR data for the prediction of ash content using EMSC correction factors

AU - Mancini, Manuela

AU - Toscano, Giuseppe

AU - Rinnan, Åsmund

PY - 2019/4

Y1 - 2019/4

N2 - Scattering effect is a really common physical phenomenon during near-infrared analysis. It is an undesired variation in the spectral data due to a deviation of light from a straight trajectory into different paths. The nonlinearities introduced can be handled by using spectral preprocessing techniques. The situation is completely different when the parameter of interest is physical by nature, such as ash content, in this case removing the physical artifacts of scattering would be negative for the final model. In this study, we have decided to investigate the ash content parameter trying to figure out if the information useful for its prediction is related to the scattering effects, the chemical features, or a mixture of them. To this aim, two near-infrared spectral datasets were taken into consideration: woodchip for energy sector and pellet samples for feed sector. A new regression model (CORR-PLS) was developed by including principal components analysis scores and extended multiplicative scatter correction (EMSC) factors as physical parameters into the partial least squares (PLS) regression model. The prediction performance of the regular PLS models (PLS on the raw data and MSC pre-treated data) were compared with that of the CORR-PLS model both with regard to prediction uncertainty and model complexity in order to evaluate which is the relevant information for prediction of the ash content.

AB - Scattering effect is a really common physical phenomenon during near-infrared analysis. It is an undesired variation in the spectral data due to a deviation of light from a straight trajectory into different paths. The nonlinearities introduced can be handled by using spectral preprocessing techniques. The situation is completely different when the parameter of interest is physical by nature, such as ash content, in this case removing the physical artifacts of scattering would be negative for the final model. In this study, we have decided to investigate the ash content parameter trying to figure out if the information useful for its prediction is related to the scattering effects, the chemical features, or a mixture of them. To this aim, two near-infrared spectral datasets were taken into consideration: woodchip for energy sector and pellet samples for feed sector. A new regression model (CORR-PLS) was developed by including principal components analysis scores and extended multiplicative scatter correction (EMSC) factors as physical parameters into the partial least squares (PLS) regression model. The prediction performance of the regular PLS models (PLS on the raw data and MSC pre-treated data) were compared with that of the CORR-PLS model both with regard to prediction uncertainty and model complexity in order to evaluate which is the relevant information for prediction of the ash content.

KW - ash content

KW - MSC/EMSC factors

KW - scatter correction

KW - scattering

U2 - 10.1002/cem.3111

DO - 10.1002/cem.3111

M3 - Journal article

AN - SCOPUS:85060760641

SN - 0886-9383

VL - 33

SP - 1

EP - 10

JO - Journal of Chemometrics

JF - Journal of Chemometrics

IS - 4

M1 - e3111

ER -