Baseline Correction of Diffuse Reflection Near-Infrared Spectra Using Searching Region Standard Normal Variate (SRSNV)

• Published in: Applied spectroscopy 2015-12, Vol.69 (12), p.1432-1441
• Main Authors: Genkawa, Takuma, Shinzawa, Hideyuki, Kato, Hideaki, Ishikawa, Daitaro, Murayama, Kodai, Komiyama, Makoto, Ozaki, Yukihiro
• Format: Article
• Language: English
• Subjects: Glucose; Mathematical models; Optimization; Reflection; Regression; Searching; Spectra
• ISSN: 0003-7028; 1943-3530
• DOI: 10.1366/15-07905

An alternative baseline correction method for diffuse reflection near-infrared (NIR) spectra, searching region standard normal variate (SRSNV), was proposed. Standard normal variate (SNV) is an effective pretreatment method for baseline correction of diffuse reflection NIR spectra of powder and granular samples; however, its baseline correction performance depends on the NIR region used for SNV calculation. To search for an optimal NIR region for baseline correction using SNV, SRSNV employs moving window partial least squares regression (MWPLSR), and an optimal NIR region is identified based on the root mean square error (RMSE) of cross-validation of the partial least squares regression (PLSR) models with the first latent variable (LV). The performance of SRSNV was evaluated using diffuse reflection NIR spectra of mixture samples consisting of wheat flour and granular glucose (0–100% glucose at 5% intervals). From the obtained NIR spectra of the mixture in the 10 000–4000 cm−1 region at 4 cm intervals (1501 spectral channels), a series of spectral windows consisting of 80 spectral channels was constructed, and then SNV spectra were calculated for each spectral window. Using these SNV spectra, a series of PLSR models with the first LV for glucose concentration was built. A plot of RMSE versus the spectral window position obtained using the PLSR models revealed that the 8680–8364 cm−1 region was optimal for baseline correction using SNV. In the SNV spectra calculated using the 8680–8364 cm−1 region (SRSNV spectra), a remarkable relative intensity change between a band due to wheat flour at 8500 cm−1 and that due to glucose at 8364 cm−1 was observed owing to successful baseline correction using SNV. A PLSR model with the first LV based on the SRSNV spectra yielded a determination coefficient (R2) of 0.999 and an RMSE of 0.70%, while a PLSR model with three LVs based on SNV spectra calculated in the full spectral region gave an R2 of 0.995 and an RMSE of 2.29%. Additional evaluation of SRSNV was carried out using diffuse reflection NIR spectra of marzipan and corn samples, and PLSR models based on SRSNV spectra showed good prediction results. These evaluation results indicate that SRSNV is effective in baseline correction of diffuse reflection NIR spectra and provides regression models with good prediction accuracy.