Articles by R on Chemometrics & Spectroscopy using R

Interfacing ChemoSpec to PLS

February 7, 2021 | R on Chemometrics & Spectroscopy using R

The ChemoSpec package carries out exploratory data analysis (EDA) on spectroscopic data. EDA is often described as “letting that data speak”, meaning that one studies various descriptive plots, carries out clustering (HCA) as well as dimension reduction (e.g. PCA), with the ultimate goal of finding any natural structure in ...
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GSOC Wrap Up

September 7, 2020 | R on Chemometrics & Spectroscopy using R

Well, things have been busy lately! As reported back in May, I’ve been participating in Google Summer of Code which has now wrapped up. This was very rewarding for me, but today I want to share a guest post by Erick Oduniyi, the very talented...
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Simulating Spectroscopic Data Part 1

June 27, 2020 | R on Chemometrics & Spectroscopy using R

It is well-recognized that one of the virtues of the R language is the extensive tools it provides for working with distributions. Functions exist to generate random number draws, determine quantiles, and examine the probability density and cumulative distribution curves that describe each distribution. This toolbox gives one the ability ...
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Spectral Heatmaps

April 24, 2020 | R on Chemometrics & Spectroscopy using R

Most everyone is familiar with heatmaps in a general way. It’s hard not to run into them. Let’s consider some variations: A heatmap is a 2D array of rectangular cells colored by value. Generally, the rows and columns are ordered in some purposeful manner. These are very commonly ...
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Aligning 2D NMR Spectra Part 1

February 19, 2020 | R on Chemometrics & Spectroscopy using R

In one-dimensional \(^1\)H NMR spectroscopy, particularly biomolecular NMR, it is frequently necessary to align spectra before chemometric or metabolomics analysis. Poor alignment arises largely from pH and ionic strength induced shifts in aqueous samples. There are a number of published alignment algorithms for the one-dimensional case. In this series of ...
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