Prof. Dr. Dolores Peréz-Marín, PhD in Agriculture Engineering (University of Córdoba-UCO, Spain). She holds the position of Full-Professor in Fundamentals and Technology of Livestock Production and in Non-destructive Spectral Sensors for Quality, Safety and Traceability of Agro-Food Products in the Faculty of Agriculture and Forestry Engineering (ETSIAM, University of Cordoba, Spain). She is a worldwide recognized expert in the used of sensors and new technologies applied to feed & food integrity. Her expertise in non-destructive spectral sensors (mainly, NIR and hyperspectral sensors) covers both fundamental and applied research. She began in 1999 working in the topic concerned the application of nonlinear calibration methodology to the difficult problem of measuring the ingredient composition of unground animal compound feeds. Since then, she has worked on an ever widening range of applications in food and agriculture − feed, fats and oils, meats, protein animal by-products, milk and dairy, and various fruits and vegetables − using NIRS, alone or combined with other sensors. One of her main expertise in linked to the processing of spectral big data with multivariate analysis tools and nonlinear methods.

This research has resulted in well over 250 publications; with 119 of these being peer-reviewed papers in top quality journals and several contributions as invited speakers in national and international conferences and workshops (H index 28). She has experience in the participation, management and scientific co-ordination of several national and European R + D NIRS projects, and in technology transfer contracts with companies. In the framework of the ICNIRS (International Council on NIRS), she was member of the Council Management Committee (2013-2019) and currently she is the President of its Educational Group of ICNIRS and member of the President’s Advisory Committe. She is currently editor of the Journal of NIRS, FAO consultant and member of the International Scientific Advisory Board of the Institute for Global Food Security- Queens University (UK). She was awarded in 2014 with the International Tomas Hirschfeld Award and in 2020 with the International G. Birth Award for her outstanding contribution in the field of NIR spectroscopy. She is currently the coordinator of the European Action Cost “European Network for assuring food integrity using non-destructive spectral sensors” (2020-2024).

Abstract

Currently, the analytical needs in the agrifood sector require not only the fulfilment of the regulations to meet quality standards and protect their products from food frauds, but also to the need to self-control their processes to improve their efficiency. In addition, a key aspect is being able to control and trace the products along the entire food chain — “from farm to fork”— and for these purposes NIRS sensors are a great fit. This lecture will address the potential of NIRS to respond to specific applications in agriculture and food products (oils, feed, meat, fruit & vegetable), the main aspects in the development of a successful NIR application, together with the lastest and future advances and challenges in using NIR sensors for food quality, safety and authenticity issues, focusing on on-site applications using portable or on-line devices or the use of NIRS as a non targeted method.

Workshop Description

Recent progress in theoretical NIR spectroscopy largely improved our understanding of NIR spectra, e.g. it is possible to accurately simulate NIR absorption lineshape of various molecules and assign in full detail the measured bands to the corresponding vibrational modes. The example demonstrating the complex structure of overtones and combination bands, in this case in the NIR spectrum of thymol, is shown in the Figure.

The opportunity to accurately reconstruct NIR lineshape brings a new perspective on NIR spectroscopy, which will be thoroughly discussed during this workshop. Several myths will need to be debunked as well. It is often said that NIR spectroscopy is the spectroscopy of overtones, but in fact, it is the spectroscopy of combination bands. The example of the NIR spectrum of thymol shown in the Figure serves a good evidence.

This workshop is accessible and prepared with care for participants with little experience in computational chemistry and theoretical spectroscopy. As several common misconceptions about NIR spectra will be cleared throughout this workshop, more experienced professional will equally benefit from participating. The accessible form of the workshop makes it equally suitable for experienced practitioners, as well as students and participants just beginning their adventure with NIR spectroscopy.

Workshop Outline

1. Why NIR spectral region is not just an extended mid-IR one?

2. Origins of NIR spectra as seen from the perspective of theoretical simulations and the complex world of overtones and combinations bands.

3. How to perform my own calculation of NIR spectrum?

4. What might go wrong? Possible pitfalls and limits in applicability.

5. How can I benefit from simulating and interpreting NIR spectra – overview of the application potential.

6. The future prospects.

Instructor Biography

This workshop will be led by Krzysztof Bec from University of Innsbruck, Austria.

Krzysztof B. Bec obtained his doctorate (2014) in physical and theoretical chemistry from the University of Wroclaw. His research focused on vibrational spectroscopy, in particular on thin-film IR spectroscopy, and computational methods. He then joined Professor Yukihiro Ozaki team as Postdoctoral Fellow and Research Assistant Professor at Kwansei Gakuin University, Japan; he focused on advancing near-infrared (NIR) spectroscopy and contributed into development of ATR-FUV-DUV spectroscopy and its applications. He continues his work in the field of NIR spectroscopy as FWF Lise Meitner Senior Fellow and Principal Investigator in the group of Professor Christian W. Huck at the University of Innsbruck, Austria. His current research interest focuses on the applications of quantum mechanical methods and artificial intelligence methods in NIR spectroscopy. Krzysztof has contributed as an academic editor of one book, and published 10 book chapters and more than 60 articles resulting in an h-index of 17 based on more than 800 citations.

Chemometrics Workshop

This will take the form of 4 pre-recorded videos, each lasting approximately 45 minutes. The intention is that they should be accessible to beginners in chemometrics, but I hope that more experienced users will also find them useful. The content will be:

1.Need for calibration in NIR and issues relating to experimental design and validation

2.Spectral pre-treatments including derivatives and scatter corrections

3.PCA, PCR and PLS

4.Nonlinear calibration methods