Adaptable Multivariate Calibration Models for Spectral Applications

Journal Article · Mon Dec 20 04:00:00 EST 1999 · Analytical Chemistry

OSTI ID:15188

THOMAS, EDWARD V ^[1]

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1. Sandia National Laboratories

Multivariate calibration techniques have been used in a wide variety of spectroscopic situations. In many of these situations spectral variation can be partitioned into meaningful classes. For example, suppose that multiple spectra are obtained from each of a number of different objects wherein the level of the analyte of interest varies within each object over time. In such situations the total spectral variation observed across all measurements has two distinct general sources of variation: intra-object and inter-object. One might want to develop a global multivariate calibration model that predicts the analyte of interest accurately both within and across objects, including new objects not involved in developing the calibration model. However, this goal might be hard to realize if the inter-object spectral variation is complex and difficult to model. If the intra-object spectral variation is consistent across objects, an effective alternative approach might be to develop a generic intra-object model that can be adapted to each object separately. This paper contains recommendations for experimental protocols and data analysis in such situations. The approach is illustrated with an example involving the noninvasive measurement of glucose using near-infrared reflectance spectroscopy. Extensions to calibration maintenance and calibration transfer are discussed.

• Research Organization: Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 15188
• Report Number(s): SAND99-3197J
• Journal Information: Analytical Chemistry, Journal Name: Analytical Chemistry
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CALIBRATION
DATA ANALYSIS
GLUCOSE
INFRARED SPECTRA
MULTIVARIATE ANALYSIS
SPECTROSCOPY