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Expertise in: Development of R packages supporting science, especially spectroscopy and chemometrics (10 + years). Exploratory data analysis and visualization. Reproducible research and report automation. Web page creation and maintenance. Comfortable with R, LaTeX, html, css, JavaScript.

Positions Held

Professor of Chemistry & Biochemistry, DePauw University 1986–2018

Education

Post-doctoral Associate, Oregon State University 1984–1986
Ph.D., Chemistry, University of California Los Angeles, California September 1984
B.S., Biochemistry, California State University Los Angeles, California October 1981

Selected R Software Packages Authored

ChemoSpec: Exploratory Chemometrics for Spectroscopy link

exCon: Interactive Exploration of Contour Data linklive demo

readJDX: Import Data in the JCAMP-DX Format link

SpecHelpers: Spectroscopy Related Utilities link

unmixR: Hyperspectral Unmixing with R, with Anton Belov, Conor McManus, Claudia Beleites and Simon Fuller link

HiveR: Hive Plots in 2D and 3D link

LindenmayeR: Functions to Explore L-Systems (Lindenmayer Systems) link

Selected Presentations

“Development of Chemometric Tools for 2D NMR Data Sets” Poster at PANIC 2018 (Practical Applications of NMR in Industry Conference), La Jolla (San Diego) California, March 2018. Download

“Using R to Make Sense of NMR Data Sets” invited talk at PANIC 2017 (Practical Applications of NMR in Industry Conference), Hilton Head South Carolina, February 2017. Download

“unmixR: Hyperspectral Unmixing in ” with Conor McManus, Simon Fuller, and Claudia Beleites. Poster at 2014, University of California at Los Angeles, June 30–July 3, 2014. Download

“HiveR: 2 and 3D Hive Plots of Networks” Invited talk at useR! 2012 Conference, Nashville Tennessee, June 12–15, 2012. Download

“HiveR: 2 and 3D Hive Plots of Networks” Poster at useR! 2012 Conference, Nashville Tennessee, June 12–15, 2012. Download

“Implementation of ANOVA-PCA in R for Multivariate Exploration” with M. J. Keinsley. Poster at useR! 2012 Conference, Nashville Tennessee, June 12–15, 2012. Download

“ChemoSpec: an R Package for the Chemometric Analysis of Spectroscopic Data” useR! 2010 Conference, National Institute of Standards and Technology, Gaithersburg Maryland, July 2010. Download

“Assessing Serenoa repens (Arecaceae) Quality at the Retail Level Using Spectroscopic and Chemometric Methods” with Tao Ye and M. Daniel Raftery. Presented at the 49\(^{th}\) Annual Meeting of the Society for Economic Botany, June 1–5, 2008, Duke University. Download

Selected Conferences Attended

Practical Applications of NMR in Industry Conference (PANIC) La Jolla (San Diego) California, March 2018.

Practical Applications of NMR in Industry Conference (PANIC) Hilton Head South Carolina, February 2017.

useR! 2014, University of California at Los Angele, June 30–July 3, 2014.

userR! 2012 Meeting, Vanderbilt University, June 12–15 2012.

useR! 2010, National Institute of Standards and Technology, Gaithersburg Maryland, July 2010.

Miscellaneous

Google Summer of Code 2016: Co-mentored Anton Belov (Russian computer science student) in writing new functions for the unmixR package.

Google Summer of Code 2013: Co-mentored Conor McManus (Irish computer science student) in writing the unmixR package.

I am a significant contributor to the Valid NMR Chemometrics Wiki.

You can see my StackExchange Activity.