It’s been quiet around this blog because supervising two students for Google Summer of Code has kept me pretty busy! But we have some news… Thanks to Mr. Tejasvi Gupta and the support of GSOC, ChemoSpec and ChemoSpec2D were extended to pro...

My suite of spectroscopy R packages has been updated on CRAN. There are only a few small changes, but they will be important to some of you: ChemoSpecUtils now provides a set of colorblind-friendly colors, see ?colorSymbol. These are a...

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 ...

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...

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 ...

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 ...

This is Part 3 of a series on aligning 2D NMR, as implemented in the package ChemoSpec2D. Part 1 Part2 Let’s get to work. The function to carry out alignment is hats_alignSpectra2D. The arguments maxF1 and maxF2 define the space that will be considered as the two spectra ...

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 ...

As the code driving FOSS for Spectroscopy has matured, I began to think about how to explore Github in a systematic way for additional repositories with tools for spectroscopy. It turns out that a Github repo can have topics assigned to it, and you can use the Github API to ...

ChemoSpecUtils, a package that supports the common needs of ChemoSpec and ChemoSpec2D, has been updated on CRAN and is coming to a mirror near you. Noteworthy changes: There are new color options available in addition to the auto color scheme used...