Chapter 7
NIR Data Exploration and Regression
by Chemometrics—A Primer
Klavs Martin Sørensen, Frans van den Berg, and Søren Balling Engelsen
Abstract This chapter is a primer on the use of multivariate data analysis—or
chemometrics—to near-infrared spectra. The extraordinary synergy between nearinfrared spectroscopy and the data analysis methods called chemometrics has led
to a green analytical revolution in practically all areas of life sciences and related
industries for quality control and process monitoring. The near-infrared spectroscopy
method is nondestructive, rapid and environmentally friendly. However, the most
unique advantage of near-infrared spectroscopy is that it can measure samples
remotely and unbiased, as is, i.e., solids and liquids without interfering with the
sample or sample preparation. The success of near-infrared spectroscopy would not
have been possible without the chemometric data processing. This chapter gives
an overview, including tricks of the trade, of the most common chemometric techniques for analysis of near-infrared spectral ensembles illustrated by downloadable
data examples.
Keywords Chemometrics · Spectroscopy · Quality control · Process analytical
technology · Second green analytical revolution
K. M. Sørensen · F. van den Berg · S. B. Engelsen (B)
Department of Food Science, Faculty of Science, University of Copenhagen, Frederiksberg,
Denmark
e-mail: se@food.ku.dk
K. M. Sørensen
e-mail: kms@food.ku.dk
F. van den Berg
e-mail: fb@food.ku.dk
© Springer Nature Singapore Pte Ltd. 2021
Y. Ozaki et al. (eds.), Near-Infrared Spectroscopy,
https://doi.org/10.1007/978-981-15-8648-4_7
127
NIR Data Exploration and Regression
by Chemometrics—A Primer
Klavs Martin Sørensen, Frans van den Berg, and Søren Balling Engelsen
Abstract This chapter is a primer on the use of multivariate data analysis—or
chemometrics—to near-infrared spectra. The extraordinary synergy between nearinfrared spectroscopy and the data analysis methods called chemometrics has led
to a green analytical revolution in practically all areas of life sciences and related
industries for quality control and process monitoring. The near-infrared spectroscopy
method is nondestructive, rapid and environmentally friendly. However, the most
unique advantage of near-infrared spectroscopy is that it can measure samples
remotely and unbiased, as is, i.e., solids and liquids without interfering with the
sample or sample preparation. The success of near-infrared spectroscopy would not
have been possible without the chemometric data processing. This chapter gives
an overview, including tricks of the trade, of the most common chemometric techniques for analysis of near-infrared spectral ensembles illustrated by downloadable
data examples.
Keywords Chemometrics · Spectroscopy · Quality control · Process analytical
technology · Second green analytical revolution
K. M. Sørensen · F. van den Berg · S. B. Engelsen (B)
Department of Food Science, Faculty of Science, University of Copenhagen, Frederiksberg,
Denmark
e-mail: se@food.ku.dk
K. M. Sørensen
e-mail: kms@food.ku.dk
F. van den Berg
e-mail: fb@food.ku.dk
© Springer Nature Singapore Pte Ltd. 2021
Y. Ozaki et al. (eds.), Near-Infrared Spectroscopy,
https://doi.org/10.1007/978-981-15-8648-4_7
127