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Chemometrics in Spectroscopy Column

Calibration Transfer, Part V: The Mathematics of Wavelength Standards Used for Spectroscopy

June 1, 2014

What are the techniques and mathematics used to compute uncertainty, and the optimum methods for maintaining wavelength accuracy within instrumentation over time, when considering measurement condition changes?

Units of Measure in Spectroscopy, Part I: It's the Volume, Folks!

February 14, 2014

The data show that different units of measurement have different relationships to the spectral values, for reasons having nothing to do with the spectroscopy. This finding disproves the assumption that different measures of concentration are equivalent except, perhaps, for a constant scaling factor.

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

October 1, 2013

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."

Calibration Transfer, Part III: The Mathematical Aspects

June 1, 2013

Calibration transfer is a series of techniques used to apply a single spectral database, and the calibration model developed using that database, to two or more instruments. Here, we review the mathematical approaches and issues related to the calibration transfer process.

Calibration Transfer, Part II: The Instrumentation Aspects

May 1, 2013

Part II of this series surveys the issues related to instrument measurement differences associated with the calibration transfer problem.

Calibration Transfer

February 1, 2013

A definition for calibration transfer is proposed, along with a method for evaluating it, based on recent discoveries about the nature of light absorbance in spectroscopic analysis.

Classical Least Squares, Part XI: Comparison of Results from the Two Laboratories Continued, and Then the Light Dawns

October 1, 2012

In the final installment of this series, the main problem is solved using the CLS algorithm to find that the spectroscopy is sensitive to the volume fractions of the various components in a mixture.

Classical Least Squares, Part X: Numerical Results from the Second Laboratory

June 1, 2012

The results from the experiment in the second laboratory are calculated and examined.

Classical Least Squares, Part IX: Spectral Results from a Second Laboratory

May 1, 2012

Here, the results are examined after repeating the original experiment in another laboratory.

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