Ep. 9: Automating Advanced Chemometric Methods for Data Processing

Podcast

Welcome to “Analytically Speaking,” the new podcast from LCGC and Spectroscopy.

Here in Episode #9, podcast host Jerry Workman speaks to Prof. Rasmus Bro, who is a full professor at the University of Copenhagen and one of the foremost active living data analytics and chemometrics experts.

We spoke to Prof. Bro about the world of data analysis used for spectroscopy and other analytical methods. Over the years he has worked on many aspects of chemometrics, developing numerous algorithms and methods such as fuzzy logic, deep learning, analysis of variance, and tensor modeling. He has received multiple awards in chemometrics and in the analytical sciences, and is the second-most-cited scientist within the field of chemometrics with nearly 37,000 citations and an h-index of 78 (Google Scholar). Most of the algorithms and data sets he has worked on have been made publicly available on the internet. We have invited Prof. Bro to our Analytically Speaking podcast to discuss his research on the development and automation of several chemometrics methods for use with any spectroscopic technique.

References and Further Reading

Weblinks for Rasmus Bro’s work:

  1. Rasmussen, M.A.; Rinnan, Å.; Risum, A.B.; Bro, R. Who is winning? A comparison of humans versus computers for calibration model building. J. Chemom. 2021, 35 (12), e3378. https://doi.org/10.1002/cem.3378
  2. Halberg, H.F.F.; Holst, A.Y.; Kaufmann, N.; Bro, R. Calibration model fusion. J. Chemom. 2021, e3350. https://doi.org/10.1002/cem.3350
  3. Bro, R.; Vidal, M. EEMizer: Automated modeling of fluorescence EEM data. Chemom. Intell. Lab. Syst. 2011, 106 (1), 86–92. https://doi.org/10.1016/j.chemolab.2010.06.005
  4. Johnsen, L.G.; Skou, P.B.; Khakimov, B.; Bro, R. Gas chromatography–mass spectrometry data processing made easy. J. Chromatogr. A 2017, 1503, 57–64. https://doi.org/10.1016/j.chroma.2017.04.052
  5. Bro, R. PARAFAC. Tutorial and applications. Chemom. Intell. Lab. Syst. 1997, 38 (2), 149–171. https://doi.org/10.1016/S0169-7439(97)00032-4

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 Senior Technical 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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