possible public data sets?

[topepo]

We should probably try to get some real raw data. https://data.mendeley.com is fairly good (if you have low expectations).

Searching for "hplc spectra" within datasets yield this, which seems helpful.

Anyway, we can add sources to this issue thread.

[JamesHWade]

I added a list of data sources here and copied below. I have some real data that isn't approved for external release, and I may simulate some data to match that structure.

There are a number of data sets in modeldata and prospectr packages. These include modeldata::meats and prospectr::NIRsoil.

Mendeley Data offers data inlcuded as part of various publications. A few possibilities include:

Machine Learning of MS dataset
Data for: A Sensitive Quantitative Analysis of Abiotically Synthesized Short Homopeptides using Ultraperformance Liquid Chromatography and Time-of-Flight Mass Spectrometry

There are also some repositories that might be of use:

Crystallography Open Database
NMRShiftDB
Spectral Database for Organic Compounds, SDBS
NIST Chemistry WebBook

[topepo]

Here's a fairly large data set described here: https://chemom2019.sciencesconf.org/resource/page/id/13.html with the source data linked at the bottom. We don't know the actual wavelengths or the test set outcome data but it looks like a nice data set.