# 13.1: Chemometric Resources

- Page ID
- 317997

## Books

The following small collection of books provide a broad introduction to chemometric methods of analysis. The text by Miller and Miller is a good entry-level textbook suitable for the undergraduate curriculum. The text by Massart, et. al. is a particularly comprehensive resource.

- Anderson, R. L.
, Van Nostrand Reinhold: New York; 1987.*Practical Statistics for Analytical Chemists* - Beebe, K. R.; Pell, R. J.; Seasholtz, M. B.
, Wiley, 1998.**Chemometrics: A Practical Guide** - Brereton, Richard G.
, 2nd Edition, Wiley, 2018.**Data Driven Extraction for Science** - Graham, R. C.
, VCH Publishers: New York; 1993.*Data Analysis for the Chemical Sciences* - Larose, D. T.; Larose, C. D.
, Wiley, 2014.**Discovering Knowledge in Data: An Introduction to Data Mining** - Mark, H.; Workman, J.
**Statistics in Spectroscopy**, Academic Press: Boston; 1991. - Massart, D. L.; Vandeginste, B. G. M.; Lewi, P. J.; Smeyers-Verbeke, J.
, Elsevier, 1997.**Handbook of Chemometrics and Qualimetrics: Part A and Part B** - Miller, J. N.; Miller, J. C.
, 7th Edition, Pearson, 2018.**Statistics and Chemometrics for Analytical Chemistry** - Schutt, R.; O'Neil, C.
, O'Reilly, 2014.*Doing Data Science: Straight Talk From the Frontline* - Sharaf, M. H.; Illman, D. L.; Kowalski, B. R.
**Chemometrics**, Wiley-Interscience: New York; 1986.

Although not resources on chemometrics, the following books provide a broad introduction to the statistical methods that underlie chemometrics.

- Boslaugh, S.
, O'Reilly, 2013.*Statistics in a Nutshell: A Desktop Quick Reference* - Larose, D. T.; Larose, C. D.
, Wiley, 2014.**Discovering Knowledge in Data: An Introduction to Data Mining** - Schutt, R.; O'Neil, C.
, O'Reilly, 2014.*Doing Data Science: Straight Talk From the Frontline* - van Belle, G.
, Wiley, 2008.*Statistical Rules of Thumb*

The following books provide more specialized coverage of topics relevant to chemometrics.

- Mason, R. L.; Gunst, R. F.; Hess, J. L.
**Statistical Design and Analysis of Experiments**; Wiley: New York, 1989. - Myers, R. H.; Montgomery, D. C.
, Wiley, 2002.*Response Surface Methodology*

The following books provide guidance on the visualization of data, both in figures and in tables.

- Bertin, J.
, esri press, 1983.*Semiology of Graphics* - Few, S.
, Analytics Press, 2009.*Now You See It* - Few, S.
, Analytics Press, 2012.*Show Me the Numbers* - Few, S.
, Analytics Press, 2013.*Information Dashboard Design* - Robins, N. B.
, Charthouse, 2013.*Creating More Effective Graphs* - Tufte, E. R.
, Graphics Press, 1990.*Envisioning Information* - Tufte, E. R.
Graphics Press, 1997.*Visual Explanations* - Tufte, E. R.
, Graphics Press, 2001.*The Visual Display of Quantitative Information* - Tufte, E. R.
, Graphics Press, 2006.*Beautiful Evidence*

The following textbook provides a broad introduction to analytical chemistry, including sections on chemometric topics.

- Harvey, D. T.
(available here and here).*Analytical Chemistry 2.1*

## Articles

The following paper provides a general theory of types of measurements.

- Stevens, S. S. "On the Theory of Scales of Measurements,"
*Science*,**1946**,*103*, 677-680.

The detection of outliers, particularly when working with a small number of samples, is discussed in the following papers.

- Analytical Methods Committee “Robust Statistics—How Not To Reject Outliers Part 1. Basic Concepts,”
*Analyst***1989**,*114*, 1693–1697. - Analytical Methods Committee “Robust Statistics—How Not to Reject Outliers Part 2. Inter-laboratory Trials,”
*Analyst***1989**,*114*, 1699–1702. - Analytical Methods Committee “Rogues and Suspects: How to Tackle Outliers,” AMCTB 39, 2009.
- Analytical Methods Committee “Robust statistics: a method of coping with outliers,” AMCTB 6, 2001.
- Analytical Methods Committee “Using the Grubbs and Cochran tests to identify outliers,”
*Anal. Methods*,**2015**,*7*, 7948–7950. - Efstathiou, C. “Stochastic Calculation of Critical Q-Test Values for the Detection of Outliers in Measurements,”
*J. Chem. Educ.***1992**,*69*, 773–736. - Efstathiou, C. “Estimation of type 1 error probability from experimental Dixon’s Q parameter on testing for outliers within small data sets,”
*Talanta***2006**,*69*, 1068–1071. - Kelly, P. C. “Outlier Detection in Collaborative Studies,”
*Anal. Chem.***1990**,*73*, 58–64. - Mitschele, J. “Small Sample Statistics,”
*J. Chem. Educ.***1991**,*68*, 470–473.

The following papers provide additional information on error and uncertainty.

- Analytical Methods Committee “Optimizing your uncertainty—a case study,” AMCTB 32, 2008.
- Analytical Methods Committee “Dark Uncertainty,” AMCTB 53, 2012.
- Analytical Methods Committee “What causes most errors in chemical analysis?” AMCTB 56, 2013.
- Andraos, J. “On the Propagation of Statistical Errors for a Function of Several Variables,”
*J. Chem. Educ*.**1996**,*73*, 150–154. - Donato, H.; Metz, C. “A Direct Method for the Propagation of Error Using a Personal Computer Spreadsheet Program,”
*J. Chem. Educ.***1988**,*65*, 867–868. - Gordon, R.; Pickering, M.; Bisson, D. “Uncertainty Analysis by the ‘Worst Case’ Method,”
*J. Chem. Educ.***1984**,*61*, 780–781. - Guare, C. J. “Error, Precision and Uncertainty,”
*J. Chem. Educ.***1991**,*68*, 649–652. - Guedens, W. J.; Yperman, J.; Mullens, J.; Van Poucke, L. C.; Pauwels, E. J. “Statistical Analysis of Errors: A Practical Approach for an Undergraduate Chemistry Lab Part 1. The Concept,”
*J. Chem. Educ.***1993**,*70*, 776–779 - Guedens, W. J.; Yperman, J.; Mullens, J.; Van Poucke, L. C.; Pauwels, E. J. “Statistical Analysis of Errors: A Practical Approach for an Undergraduate Chemistry Lab Part 2. Some Worked Examples,”
*J. Chem. Educ.***1993**,*70*, 838–841. - Heydorn, K. “Detecting Errors in Micro and Trace Analysis by Using Statistics,”
*Anal. Chim. Acta***1993**,*283*, 494–499. - Hund, E.; Massart, D. L.; Smeyers-Verbeke, J. “Operational definitions of uncertainty,”
*Trends Anal. Chem.***2001**,*20*, 394–406. - Kragten, J. “Calculating Standard Deviations and Confidence Intervals with a Universally Applicable Spreadsheet Technique,”
*Analyst***1994**,*119*, 2161–2165. - Taylor, B. N.; Kuyatt, C. E. “Guidelines for Evaluating and Expressing the Uncertainty of NIST Mea- surement Results,” NIST Technical Note 1297, 1994.
- Van Bramer, S. E. “A Brief Introduction to the Gaussian Distribution, Sample Statistics, and the Student’s t Statistic,”
*J. Chem. Educ.***2007**,*84*, 1231. - Yates, P. C. “A Simple Method for Illustrating Uncertainty Analysis,”
*J. Chem. Educ.***2001**,*78*, 770–771.

The following articles provide thoughts on the limitations of statistical analysis based on significance testing.

- Analytical Methods Committee “Significance, importance, and power,” AMCTB 38, 2009.
- Analytical Methods Committee “An introduction to non-parametric statistics,” AMCTB 57, 2013.
- Berger, J. O.; Berry, D. A. “Statistical Analysis and the Illusion of Objectivity,”
*Am. Sci.***1988**,*76*, 159–165. - Kryzwinski, M. “Importance of being uncertain,”
*Nat. Methods***2013**,*10*, 809–810. - Kryzwinski, M. “Significance, P values, and t-tests,”
*Nat. Methods***2013**,*10*, 1041–1042. - Kryzwinski, M. “Power and sample size,”
*Nat. Methods***2013**,*10*, 1139–1140. - Leek, J. T.; Peng, R. D. “What is the question?,”
*Science***2015**,*347*, 1314–1315.

The following papers provide insight into organizing data in spreadsheets and visualizing data.

- Analytical Methods Committee “Representing data distributions with kernel density estimates,” AMC Technical Brief, March 2006.
- Broman, K. W.; Woo, K. H. "Data Organiztion in Spreadsheets," The American Statistician,
**2018**,*72*, 2-10. - Frigge, M.; Hoaglin, D. C.; Iglewicz, B. “Some Implementations of the Boxplot,”
*The American Statistician***1989**,*43*, 50–54. - Midway, S. R. "Principles of Effective Data Visualizations,"
*PATTER*,**2020**,*1(9).* - Schwabish, J. A. "Ten Guidelines for Better Tables,"
*J. Benefit Cost Anal.***2020**,*11*, 151-178.

## Websites

- NIST Engineering Statistics HandbookST (https://www.itl.nist.gov/div898/handbook/)
- Rice Virtual Lab in Statistics (https://onlinestatbook.com/rvls.html)
- Statistics for Analytical Chemistry (https://science.widener.edu/svb/stats/stats.html)