Multiplet Function Now Handles I > 1/2
[This article was first published on Chemometrics and Spectroscopy Using R, and kindly contributed to R-bloggers]. (You can report issue about the content on this page here)
Want to share your content on R-bloggers? click here if you have a blog, or here if you don't.
Want to share your content on R-bloggers? click here if you have a blog, or here if you don't.
I’ve been very busy with some other projects lately, but my obsession with NMR got the best of me when I saw this post by the Q Magnetics folks. So I decided to modify the multiplet function to handle nuclei with spin > 1/2. Along the way I re-wrote the internals to be more robust and logical (sometimes my first pass can be, shall we say, clunky). Also modified some of the aesthetics of the J-tree slightly. Here’s a couple of examples with I > 1/2.
# You need `SpecHelpers` version 0.3.2 or higher; there is (as of this writing)
# an issue with the Mac Binary database, so if you are on Mac you need
# to install from source using:
# install.packages("SpecHelpers", type = "source")
library("SpecHelpers")
res <- multiplet(J = 32, I = 1) # CDCl3 observe 13C -> 2H coupling
res <- multiplet(J = 1.13, I = 3 / 2, pw = 0.1) # NaBF4 observe 19F -> 11B coupling
res <- multiplet(J = c(10, 7), I = 3 / 2) # something random that looks interesting
Reuse
Citation
BibTeX citation:
@online{hanson2025,
author = {Hanson, Bryan},
title = {Multiplet {Function} {Now} {Handles} {I} \textgreater{} 1/2},
date = {2025-12-30},
url = {http://chemospec.org/posts/2025-12-30 Now-With-I/NowWithI.html},
langid = {en}
}
For attribution, please cite this work as:
Hanson, Bryan. 2025. “Multiplet Function Now Handles I >
1/2.” December 30, 2025. http://chemospec.org/posts/2025-12-30
Now-With-I/NowWithI.html.
To leave a comment for the author, please follow the link and comment on their blog: Chemometrics and Spectroscopy Using R.
R-bloggers.com offers daily e-mail updates about R news and tutorials about learning R and many other topics. Click here if you're looking to post or find an R/data-science job.
Want to share your content on R-bloggers? click here if you have a blog, or here if you don't.