Data Analysis, Statistics, and Chemometrics

Book Review: Chemometrics in Spectroscopy, 2nd Edition, by Howard Mark and Jerry Workman, Jr.

November 01, 2019

Spectroscopy

Chemometrics in Spectroscopy is a collection of column articles that the authors published in Spectroscopy over a period spanning more than two decades. Each article is generally arranged as a chapter in the book, and chapters dealing with the same or similar topics are arranged closely as a section block rather than following the original sequence in the magazine. Although each article or series of articles only discusses one specific topic, collectively, the articles form a comprehensive reference that is a valuable source for readers wanting to learn chemometrics, especially with its applications in spectroscopy.

More About CLS, Part 1: Expanding the Concept

June 01, 2019

Spectroscopy

A newly discovered effect can introduce large errors in many multivariate spectroscopic calibration results. The CLS algorithm can be used to explain this effect. Having found this new effect that can introduce large errors in calibration results, an investigation of the effects of this phenomenon to calibrations using principal component regression (PCR) and partial least squares (PLS) is examined.

Calibration Transfer Chemometrics, Part I: Review of the Subject

October 01, 2017

ByJerome Workman, Jr., and Howard Mark

Spectroscopy

Calibration transfer involves multiple strategies and mathematical techniques for applying a single calibration database to two or more instruments. Here, we explain the methods to modify the spectra or regression vectors to correct differences between instruments.

Optimizing the Regression Model: The Challenge of Intercept–Bias and Slope “Correction”

July 01, 2015

ByHoward Mark|Jerome Workman Jr.

Spectroscopy

The archnemesis of calibration modeling and the routine use of multivariate models for quantitative analysis in spectroscopy is the confounded bias or slope adjustments that must be continually implemented to maintain calibration prediction accuracy over time. A perfectly developed calibration model that predicted well on day one suddenly has to be bias adjusted on a regular basis to pass a simple bias test when predicted values are compared to reference values at a later date. Why does this problem continue to plague researchers and users of chemometrics and spectroscopy?

Choosing the Best Regression Model

June 01, 2015

ByHoward Mark|Jerome Workman Jr.

Spectroscopy

When using any regression technique, either linear or nonlinear, there is a rational process that allows the researcher to select the best model.

Calibration Transfer, Part IV: Measuring the Agreement Between Instruments Following Calibration Transfer

October 01, 2013

ByJerome Workman Jr.

Spectroscopy

The statistical methods used for evaluating the agreement between two or more instruments (or methods) for reported analytical results are discussed, with an emphasis on acceptable analytical accuracy and confidence levels using two standard approaches, standard uncertainty or relative standard uncertainty, and Bland-Altman "limits of agreement."

Statistics and Chemometrics for Clinical Data Reporting, Part I

June 01, 2009

ByJerome Workman Jr.

Spectroscopy

This article describes the application of chemometric methods and statistics for reporting clinical quantitative measurement methods. The equations and terminology are consistent with the Clinical and Laboratory Standards Institute (CLSI) guidelines. These chemometric and statistical methods describe the accuracy and precision of a test method compared to a reference method for a single analyte determination. Part I will introduce these concepts and Part II will discuss the statistical underpinnings in greater detail.

The Long, Complicated, Tedious, and Difficult Route to Principal Components: Coda

May 01, 2009

ByHoward Mark|Jerome Workman Jr.

Spectroscopy

Columnists Howard Mark and Jerome Workman, Jr. take a final look at the topic of principal components, which has been the subject of six previous installments.

The Long, Complicated, Tedious, and Difficult Route to Principal Components: Part VI

February 01, 2009

ByJerome Workman Jr.

Spectroscopy

This column is a continuation of the set we have been working on to explain and derive the equations behind principal components (1–5). As we usually do, when we continue the discussion of a topic through more than one column, we continue the numbering of equations from where we left off.

The Long, Complicated, Tedious, and Difficult Route to Principal Components: Part V

October 01, 2008

ByJerome Workman Jr.

Spectroscopy

For a system of homogeneous equations to have a solution other than the trivial solution, the determinant of the system of equations must be zero.