Ep. 33: Automating Multivariate Calibrations: Chronicling the Steps for Replacing the Human Brain in Most Calibration Situations
Welcome to “Analytically Speaking,” the podcast from LCGC International and Spectroscopy.
Here in Episode #33, podcast host Dr. Jerry Workman speaks with Dr. Brian G. Rohrback, President of Infometrix, Inc. in Bothell, WA, USA—who has been active in chemometrics research and creating software for complex calibrations and multivariate data analysis since 1983. Infometrix was founded by researchers Bruce Kowalski and Gerry Erickson in 1978. We have invited Brian to our Analytically Speaking podcast to discuss his research and experience in automating the process of building multivariate calibrations.
References and Further Reading
- Brian Rohrback LinkedIn Home Page: https://www.linkedin.com/in/brian-rohrback-4572987/
- Infometrix Home Page:https://infometrix.com/
- Infometrix Publications Home Page:https://infometrix.com/chemometric-software/selected-applications-using-infometrix-products/
- Infometrix Chemometrics Presentations Home Page: https://infometrix.com/chemometrics/presentations/
- Google Scholar Link: https://scholar.google.com/scholar?hl=en&as_sdt=0%2C3&q=Rohrback+BG&btnG=
- PubMed Link: https://pubmed.ncbi.nlm.nih.gov/?term=Rohrback+BG&filter=simsearch1.fha
Podcast Referenced Articles
Publications That Provide Background for the Automated Process.
(1) Workman, J.; Kowalski, B.; Mobley, P. The Design of an Expert Calibration System for Spectroscopic Based Process Analytical Chemistry. In Proc. Instrument Society of America (ISA) Conference, Toronto, Canada, 1995, April, 97–106. https://www.researchgate.net/profile/Jerome-Workman/publication/369661031_The_Design_of_an_Expert_Calibration_System_for_Spectroscopic_Based_Process_Analytical_Chemistry_citation/links/65738d506610947889aee46e/The-Design-of-an-Expert-Calibration-System-for-Spectroscopic-Based-Process-Analytical-Chemistry-citation.pdf (accessed 2024-12-19)
(2) Hubert, M.; Branden, K. V. (2003) Robust Methods for Partial Least Squares Regression. J. Chemom. 2003, 17, 537–549. https://doi.org/10.1002/cem.822
(3) Pell, R. J.; Ramos, L. S.; Rohrback, B. Automation of Local Regression Model Building for Spectroscopic Data. J Chemom. 2024, e3637. DOI: https://doi.org/10.1002/cem.3637
(4) Egan, W. J.; Morgan S. L. Outlier Detection in Multivariate Analytical Chemical Data. Anal Chem.1998, 70 (11), 2372–2379. https://doi.org/10.1021/ac970763d
(5) Gowen, A. A.; Downey, G.; Esquerre, C.; O’Donnell, C. P. Preventing Over-Fitting in PLS Calibration Models of Near-Infrared (NIR) Spectroscopy Data Using Regression Coefficients. J Chemom. 2011, 25 (7), 375–381. https://doi.org/10.1002/cem.1349
(6) Rohrback, B. G. Automating the Spectroscopy Calibration Process. Introduction to Quantitative Analysis, Chapter 18, D. Peru, editor, John Wiley and Sons, 2025. (in press).
Other Recent Sources on Topic
(7) Workman, Jr., J; Mark, H. Are We There Yet? Is There Such a Thing as an Expert Calibration System for Vibrational Spectroscopy? Spectroscopy 2024, 39 (6), 12–14, 30
https://doi.org/10.56530/spectroscopy.ex4175c3
(8) Analytically Speaking Podcast Page. Episode 9: Automating Advanced Chemometric Methods for Data Processing. February 1, 2023. https://www.spectroscopyonline.com/view/ep-9-automating-advanced-chemometric-methods-for-data-processing (accessed 2024-03-08)
(9) Workman, Jr., J; Mark, H. Artificial Intelligence in Analytical Spectroscopy, Part I: Basic Concepts and Discussion. Spectroscopy 2023, 38 (2), 13–22. DOI: https://doi.org/10.56530/spectroscopy.og4284z8
(10) Workman, Jr., J.; Mark, H. Artificial Intelligence in Analytical Spectroscopy, Part II: Examples in Spectroscopy. Spectroscopy 2023, 38 (6), 10–15. DOI: https://doi.org/10.56530/spectroscopy.js8781e3
More about our hosts:
Dwight Stoll, PhD:
Dwight R. Stoll is a professor of chemistry at Gustavus Adolphus College in St. Peter, Minnesota. He received his PhD from the University of Minnesota, under Professor Peter Carr, working on the development of fast, comprehensive two-dimensional liquid chromatography (2D-LC). Stoll’s current primary research focus is on the development of 2D-LC for both targeted and untargeted analyses. Active research projects in his laboratory touch on most aspects of multidimensional separation methodologies, including optimization strategies, characterization of selectivity in reversed-phase LC, instrument development, and applications in biopharmaceutical analysis. Stoll is the author or co-author of more than 80 peer-reviewed publications and six book chapters and has instructed numerous short courses in 2D-LC. In 2011 he was the recipient of LCGC’s Emerging Leader in Chromatography Award. In 2017 he received the Georges Guiochon Faculty Fellowship, and was recognized with an Agilent Technologies Thought Leader Award. He is also a member of LCGC’s editorial advisory board and is the editor of the “LC Troubleshooting” column in LCGC.
Jerome Workman, Jr., PhD:
Jerome (Jerry) J. Workman, Jr. is the Executive Editor for LCGC and Spectroscopy. He has held positions as CTO, executive VP, senior research fellow, director, and senior scientist at companies of all sizes, from start-ups to world-leading corporations. He has been an adjunct faculty member of four universities and advised multiple graduate students. He has more than 75 U.S. and international patent applications and 30 issued U.S. and international patents and multiple trade secrets, as well as 500+ technical publications, and 20 reference book volumes on a broad range of spectroscopy and data processing techniques. He has received multiple awards from scientific societies, and has taught annual courses in spectroscopy, chemometrics, and statistics for the AOAC, ACS, ISA, FACSS, and at several universities and corporations. He is a Fellow of the American Institute of Chemists (FAIC), the American Society for Testing and Materials (ASTM), and the Royal Society of Chemistry in the UK (FRSC, CChem, CSci). Jerry holds B.A and M.A degrees from Saint Mary's University of Minnesota, and a PhD degree from Columbia Pacific University working in near-infrared spectroscopy. He is an alumnus of both Columbia University Business School and the MIT Sloan School of Management.
About the Analytically Speaking Podcast:
Analytically Speaking, the podcast from LCGC and Spectroscopy, addresses important issues in separation science and analytical spectroscopy. Topics include new analytical techniques, methods, and approaches; the latest trends; advances in instrument and software technology; practical solutions for specific applications; recent papers in the scientific literature and their applicability; challenges and solutions for data analysis and interpretation; analytical chemistry theory and fundamentals (from advanced research to tutorials and troubleshooting); and more. Our regular hosts are Dwight Stoll, PhD, a professor of chemistry at Gustavus Adolphus College in St. Peter, Minnesota, and Jerry Workman, PhD, a spectroscopist, noted author, and currently the Senior Technical Editor of Spectroscopy and LCGC. Dwight covers separation science and Jerry addresses spectroscopy related topics.
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