Ilm-NMR-B11

This publication introduces a novel open-access 11B Nuclear Magnetic Resonance (NMR) shift database designed to bridge the gap between commercial and open-access resources. With 18,680 entries encompassing 16,025 distinct molecules from 2,095 references, this database offers a comprehensive repository of organic and inorganic compounds. Emphasizing symmetric boron 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 11B shift, the solvent, and the spectrometer frequency 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, 11B shift, solvent, spectrometer frequency, molecular weight, number of carbon, nitrogen, boron 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.