Column: Chemometrics in Spectroscopy

Howard Mark serves on the Editorial Advisory Board of 

 and runs a consulting service, Mark Electronics that provides assistance, training, and consultation in near-IR spectroscopy as well as custom hardware and software design and development.

Articles

A sample library of selected references discussing the application of artificial intelligence (AI) in analytical chemistry and molecular spectroscopy is presented.

Artificial Intelligence in Analytical Spectroscopy, Part II: Examples in Spectroscopy

Are you intrigued by artificial intelligence, but unsure what it really means for analytical chemistry? Read on.

Artificial Intelligence in Analytical Spectroscopy, Part I: Basic Concepts and Discussion

The past decision to use binary representation in computer architectures affects the results of chemometric-based outputs, especially if different data values are used.

Decimal Versus Binary Representation of Numbers in Computers

We examine variations of the multiple linear regression (MLR) algorithm confer special properties on the model that the algorithm produces and critique the use of derivatives in calibration models.

Data Transforms in Chemometric Calibrations: Simple Variations of MLR, Part 2

Raw data produced by an NIR instrument undergoes some sort of processing, or transformation, to make them easier to use. In this series, we explore options for that data transformation, starting with multiple linear regression (MLR).

Data Transforms in Chemometric Calibrations: Application to Discrete-Wavelength Models, Part 1: The Effect of Intercorrelation of the Spectral Data

Jerome Workman Jr. serves on the Editorial Advisory Board of Spectroscopy and is currently with Unity Scientific LLC. He is also an adjunct professor at Liberty University and U.S. National University. He can be reached at jworkman04@gsb.columbia.edu.

The second in a two-part series highlighting key explanatory or tutorial references for each of 29 chemometric methods.

Survey of Key Descriptive References for Chemometric Methods Used for Spectroscopy: Part II

The carefully selected literature references in this curated set describe the application of 29 major chemometric methods used for analyzing molecular spectroscopy data.

Survey of Key Descriptive References for Chemometric Methods Used for Spectroscopy: Part I

Mathematics is a formal logic system, perhaps the ultimate formal logic system. Here we describe the elegance of the foundations of the mathematics that chemometrics is based on.

Why Does -1 x -1 = 1?

We explore how different algorithms and different numbers of factors affect the results.

Classical Least Squares (CLS), Part 3: Expanding the Analysis to Include Concentration Information on Principal Component Regression (PCR) and Partial Least Squares (PLS) Algorithms

We provide a scorecard of chemometric techniques used in spectroscopy. The tables and lists of reference sources given here provide an indispensable resource for anyone seeking guidance on understanding chemometric methods or choosing the most suitable approach for a given analysis problem.