Ilm-NMR-P31

This publication introduces a novel open-access 31P Nuclear Magnetic Resonance (NMR) shift database designed to bridge the gap between commercial and open-access resources. With 14,250 entries encompassing 13,730 distinct molecules from 3,648 references, this database offers a comprehensive repository of organic and inorganic compounds. Emphasizing single-phosphorus atom compounds, the database facilitates data mining and machine learning endeavors, particularly in signal prediction and Computer-Assisted Structure Elucidation (CASE) systems.

The dataset is available in 3 different formats:

The molecular structures are available as either a single large SDF file, which includes all database information or as multiple smaller SDF (Structure Data Format) files, where each SDF file lists the information for one molecule. The NMR data is stored in the tag section of the SDF files in the format proposed by the NMReData initiative (http://nmredata.org/, V1.1). This includes the 31P shift the solvent, where available.
The data is also available as CSV file. The file does not contain the molecular structures but rather lists important information (sum formula, 31P shift, solvent, molecular weight, number of carbon, nitrogen, phosphorous and oxygen atoms) of which the most important is the canonical SMILES string generated by OpenBabel V3.1.1.
The same information as in the CSV and SDF files is also available in a RDA file, which is the R Data Format for the script language R (https://www.r-project.org/). The data is stored as a "tibble" (https://tibble.tidyverse.org/) which is a special data frame format in R.