MUD: Made Up 2D NMR-Like Data Sets
In bryanhanson/ChemoSpec2D: Exploratory Chemometrics for 2D Spectroscopy

Description Format Author(s) Source

Made Up Data that resemble simple, HSQC-like 2D NMR data sets. Lean, low resolution and designed primarily to check graphics and test functions. As this is made up data, there is no underlying tri-linear structure and therefore one should NOT try to interpret the output of miaSpectra2D or pfacSpectra2D run on this data.

MUD1 is intended to test and demonstrate data reduction functions. The HSQC-like data is derived from the 1H and 13C spectra of 3-methyl-1-butanol and the corresponding ethyl ether, idealized slightly for simplicity. There are 10 spectra. Sample 1 is the alcohol; samples 2-5 are the alcohol with local shifts (specifically, two peaks have been shifted +/- one data point). Samples 6-10 are the ether, treated in a similar fashion.
MUD2 is intended to test and demonstrate alignment algorithms. The HSQC-like data is derived from the 1H and 13C spectra of 3-methyl-1-butanol, idealized slightly for simplicity. There are 10 spectra. The first one is "correct" and the other samples have global shifts on one or both dimensions.

The data are stored as a Spectra2D object.

Bryan A. Hanson, DePauw University.

Created from scratch. Contact the author for a script if interested.

bryanhanson/ChemoSpec2D documentation built on Oct. 14, 2021, 9:41 p.m.