Best Practices

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SciX 2025 Conference – On Machine Learning, PLS, and Local Weighting

Venue: Northern Kentucky Convention Center, Covington, KY

Date: Oct 5 – 10, 2025

Brian Rohrback will be presenting in the session on Artificial Intelligence and Machine Learning in Process Analytical Technology (PAT). See abstract below.

On Machine Learning, PLS, and Local Weighting

AUTHOR: Brian Rohrback
ABSTRACT:
A dozen years ago, Infometrix embraced the target of completely automating the installation and maintenance of any optical spectrometer and for any application. Ultimately, the goal is to identify a generic machine learning approach that can be taken to mimic the results that an experienced chemometrician would achieve if charged with producing an optimized model.  The idea has been presented in numerous publications and this specific work was triggered initially by Workman et al. (1995). Clearly, the chemometrics tasks can be broken down, assigning best practices procedures for each. One part of this process is choosing the algorithmic approach. Partial Least Squares (PLS) is the workhorse and is incorporated into nearly every spectroscopy system.   In cases of non-linearity, a locally weighted application of PLS will avoid the failures of non-linear methods.  Local models can also simplify model maintenance as conditions (spectrometer, ingredients, unit operations) change.

Automation of Local Regression Model Building for Spectroscopic Data – Journal of Chemometrics

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ATC 2025 Conference, Visit Booth 420

ATC 2025 Conference, Infometrix Booth 420Venue: Galveston Convention Center, Texas

Date: April 28 – May 2, 2025

Booth: #420

The Analyzer Technology Conference for 2025 is less than a month away.  Join Infometrix in booth 420 for presentation on Ai-Metrix and the automation of chemometric calibrations. Meet with industry peers for informal discussion on new and innovative analyzer techniques, developments, and applications for process and laboratory measurements. Most recently, the fundamentals of quality control employing optical spectroscopy were presented and the paper is available for download.

ATC 2024 Rohrback Paper

Chemometric plus Automation equals Machine Learning and Best Practices.

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ATC 2024 – Fundamentals of Quality Control Employing Optical Spectroscopy

ATC 2024Venue: April 15-19, 2024 Galveston Island Convention Center Presented by: Brian Rohrback, Ph.D., MBA, President, Infometrix, Inc.   Abstract: Obviously, to control quality in manufacturing, one needs to have some way of measuring the quality of the process and the product. Also critical is to optimize the action plan on how to process signal to gain the information content, to deliver the answers, and to facilitate maintenance. The field of optical spectroscopy has been critical to QC operations as a set of non-destructive technologies providing insight into the chemistry of the product. Spectrometers can deliver chemical information quickly and the on-going cost of ownership is relatively low. The quality of the information content will be a function of the analytical technology behind the instrument (NIR, Raman, UV-Vis) and analyzer calibration; the calibration task is the only one that falls to the end user on a routine basis. Maintaining best practices for spectroscopic calibration and identifying areas where the process can be streamlined is critical to preserve the value in the company’s investment in optical spectroscopy. Register at https://www.analyzertechconference.org/.
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Chimiométrie XXIV Conference

Chimiometrie XXIV ConferenceVenue: February 26-28, 2024 Géraudière site in Nantes, France Sponsored by: Infometrix, Inc. is one of the proud sponsors of Chimiométrie XXIV Welcome: This meeting brings together academics and industrialists from all fields to promote chemometrics, from data acquisition to analysis and modeling, where sharing of information will be presented through training courses, guest speakers, and a gala dinner. To participate in the meeting or for more information, please visit the website. For any questions, contact chemom2024@sciencesconf.org or info@infometrix.com.
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IFPAC 2023 – The Multiverse of Challenges for Spectral Libraries

IFPAC 2023 Conference Short Course and Paper

Venue: Time to be announced Bethesda North Marriott Hotel and Conference Center Presented by: Brian Rohrback, Ph.D., MBA, President, Infometrix, Inc. Abstract: There are challenges when considering application-specific libraries of optical spectra. For most quality control applications in industry, there is no standard set of spectra available as the process is typically tied to a set of (unique) analytes mixed in various proportions. Add in changes from ingredient suppliers, seasonal variations, and changes in unit operation, there is not a pinpoint target for assessing quality. Luckily, we have more than a half century of processing data like this using chemometrics and the newer moniker machine learning. But handling process libraries is not just a simple application of an appropriate algorithm; there are challenges that need to be considered in all aspects of sample collection, handling instrument drift, and ensuring consistency across all operators. An outline of best practices needs to include how to match laboratory reference data to spectral data, an unbiased mechanism for selecting validation samples, an optimal mechanism for model construction, establishing standards for quality reports, tracking model performance over time, handling process or ingredient transitions, and much more. A systematic approach to building, maintaining, and benefiting from an application-specific spectral library is presented as part of the USP effort to establish appropriate standard practices. Register at www.IFPACglobal.org/attendee-registration.