Expand this Topic clickable element to expand a topic
Skip to content
Optica Publishing Group
  • Applied Spectroscopy
  • Vol. 63,
  • Issue 2,
  • pp. 141-152
  • (2009)

Modeling of Temperature-Induced Near-Infrared and Low-Field Time-Domain Nuclear Magnetic Resonance Spectral Variation: Chemometric Prediction of Limonene and Water Content in Spray-Dried Delivery Systems

Not Accessible

Your library or personal account may give you access

Abstract

The influence of temperature on near-infrared (NIR) and nuclear magnetic resonance (NMR) spectroscopy complicates the industrial applications of both spectroscopic methods. The focus of this study is to analyze and model the effect of temperature variation on NIR spectra and NMR relaxation data. Different multivariate methods were tested for constructing robust prediction models based on NIR and NMR data acquired at various temperatures. Data were acquired on model spray-dried limonene systems at five temperatures in the range from 20 °C to 60 °C and partial least squares (PLS) regression models were computed for limonene and water predictions. The predictive ability of the models computed on the NIR spectra (acquired at various temperatures) improved significantly when data were preprocessed using extended inverted signal correction (EISC). The average PLS regression prediction error was reduced to 0.2%, corresponding to 1.9% and 3.4% of the full range of limonene and water reference values, respectively. The removal of variation induced by temperature prior to calibration, by direct orthogonalization (DO), slightly enhanced the predictive ability of the models based on NMR data. Bilinear PLS models, with implicit inclusion of the temperature, enabled limonene and water predictions by NMR with an error of 0.3% (corresponding to 2.8% and 7.0% of the full range of limonene and water). For NMR, and in contrast to the NIR results, modeling the data using multi-way N-PLS improved the models' performance. N-PLS models, in which temperature was included as an extra variable, enabled more accurate prediction, especially for limonene (prediction error was reduced to 0.2%). Overall, this study proved that it is possible to develop models for limonene and water content prediction based on NIR and NMR data, independent of the measurement temperature.

PDF Article
More Like This
Rapid detection of cellulose and hemicellulose contents of corn stover based on near-infrared spectroscopy combined with chemometrics

Na Wang, Longwei Li, Jinming Liu, Jianfei Shi, Yang Lu, Bo Zhang, Yong Sun, and Wenzhe Li
Appl. Opt. 60(15) 4282-4290 (2021)

Rapid determination of the main components of corn based on near-infrared spectroscopy and a BiPLS-PCA-ELM model

Lili Xu, Jinming Liu, Chunqi Wang, Zhijiang Li, and Dongjie Zhang
Appl. Opt. 62(11) 2756-2765 (2023)

Rapid detection of carbon-nitrogen ratio for anaerobic fermentation feedstocks using near-infrared spectroscopy combined with BiPLS and GSA

Jinming Liu, Nan Li, Feng Zhen, Yonghua Xu, Wenzhe Li, and Yong Sun
Appl. Opt. 58(18) 5090-5097 (2019)

Cited By

You do not have subscription access to this journal. Cited by links are available to subscribers only. You may subscribe either as an Optica member, or as an authorized user of your institution.

Contact your librarian or system administrator
or
Login to access Optica Member Subscription

Select as filters


Select Topics Cancel
© Copyright 2024 | Optica Publishing Group. All Rights Reserved