Lecture
Transfer of multivariate regression models between IR and NIR instruments: application to electronic cigarettes
- 10.04.2024 at 15:45 - 16:10
- ICM Saal 4b
- Language: English
- Type: Lecture
Lecture description
Chemometric techniques have become essential to model spectroscopic profiles of complex mixtures. However, the routine implementation of quantitative multivariate models on different locations is sometimes difficult due to lack of the uniform equipment. Therefore, standardization models should be also developed between different spectroscopic techniques.
In this study direct standardization (DS) as a calibration transfer method was applied for simultaneous determination of nicotine, propylene glycol and glycerol in electronic cigarettes. IR spectrometer was used as the primary instrument and NIR spectrometer was utilized as the secondary instrument and vice versa [1]. The values of root-mean square error of prediction (RMSEP) of the partial least squares (PLS) models evaluated with initial data and the corrected test set were comparable. In the case of nicotine, the RMSEP of post-transfer data were 3.1 and 5.6 in the range 0-36.51 mg mL-1, for glycerine the RMSEP was 1.9 and 1.9 in the range 7.5-61.9 %, and for propylene glycol the values were 3.4 and 3.7 in the range 30.8-85.8 % when transferring from the NIR to the IR spectrometer and in the opposite direction, respectively.
The observed performance of the method implies that it can have a broad range of possible applications in analytical spectroscopy.
Literature: [1] Panchuk V., Kirsanov D., Oleneva E., Semenov V., Legin A, Talanta. 2017, 170, 457-463.
In this study direct standardization (DS) as a calibration transfer method was applied for simultaneous determination of nicotine, propylene glycol and glycerol in electronic cigarettes. IR spectrometer was used as the primary instrument and NIR spectrometer was utilized as the secondary instrument and vice versa [1]. The values of root-mean square error of prediction (RMSEP) of the partial least squares (PLS) models evaluated with initial data and the corrected test set were comparable. In the case of nicotine, the RMSEP of post-transfer data were 3.1 and 5.6 in the range 0-36.51 mg mL-1, for glycerine the RMSEP was 1.9 and 1.9 in the range 7.5-61.9 %, and for propylene glycol the values were 3.4 and 3.7 in the range 30.8-85.8 % when transferring from the NIR to the IR spectrometer and in the opposite direction, respectively.
The observed performance of the method implies that it can have a broad range of possible applications in analytical spectroscopy.
Literature: [1] Panchuk V., Kirsanov D., Oleneva E., Semenov V., Legin A, Talanta. 2017, 170, 457-463.
All lectures within this session
- 15:00 - 15:45Calibration transfer and domain adaptation for spectrometry
- 15:45 - 16:10Transfer of multivariate regression models between IR and NIR instruments: application to electronic cigarettes
- 16:10 - 16:35Field Deployment of portable NIR Devices for the qualitative and quantitative analysis of illicit drugs, how to preserve accuracy from model development to large-scale calibration transfer.
- 16:35 - 17:00Chemometrics in BASF: Challenges and Opportunities in Industrial Applications