Chemistry

Chemometrics Using R

David T. Harvey

A complete chemometrics textbook using R to connect chemical measurements, uncertainty, calibration, optimization and multivariate structure.

Prerequisites

Introductory analytical chemistry, algebra and elementary statistics are recommended. Review means, variance, calibration and the meaning of an experimental replicate. The early R chapters provide a starting route into the computational tools.

Publication Year
2021
Difficulty Level
Intermediate
Academic Level
Undergraduate
chemometricsanalytical dataR programming

01 / Reading Guide

Reading Guide

Who this book is for

For junior- and senior-level chemistry students learning to analyze chemical data systematically. The author developed the book for an analytical curriculum grounded in R. It is a distinct data-analysis textbook, complementing a general analytical chemistry text rather than repeating the same work under a new edition label.

Prerequisites

Introductory analytical chemistry, algebra and elementary statistics are recommended. Review means, variance, calibration and the meaning of an experimental replicate. The early R chapters provide a starting route into the computational tools.

What it covers

R and RStudio lead into data types, visualization, summaries, distributions, uncertainty, significance testing, calibration, optimization, data cleanup and structure finding. The emphasis is connecting statistical choices to the experiment that produced the measurements. Later methods should be interpreted in relation to sample preparation and measurement design, not merely software output.

How to use it

Keep raw measurements separate from transformed data and record each analysis step in a script. Plot before fitting a model, inspect residuals and explain why the chosen error assumptions are plausible. Compare two calibration strategies on the same small dataset and determine which prediction is being evaluated. When finding clusters or low-dimensional structure, ask whether scaling or an outlier drives the result. Reproduce one worked analysis with a changed experimental condition and explain the chemical meaning of the difference.

Edition and sources

The author’s university record identifies the 2021 book and links the complete LibreTexts version. It specifies CC BY-NC-SA 4.0. The book’s title and author-site wording may differ slightly, but they identify this same work and should not generate duplicate resources.

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