Ilm-NMR-Rh103

This publication introduces a novel open-access 103Rh Nuclear Magnetic Resonance (NMR) shift database designed to enable digital research on 103Rh NMR data. With 706 entries encompassing 613 distinct molecules from 141 references, this database offers a comprehensive repository of organic and inorganic compounds. Emphasizing symmetric rhodium compounds, the database facilitates data mining and machine learning endeavors, particularly in signal prediction and Computer-Assisted Structure Elucidation (CASE) systems. All 103Rh NMR shifts are reported on the commonly used absolute-frequency scale Ξ(103Rh) = 3.160000%, corresponding to ν(103Rh) = 3.160000 MHz at ν(1H, TMS) = 100.000000 MHz. The reported 103Rh shifts were converted to this scale if they were originally referenced to Ξ(103Rh) = 3.186447% using δ = δ′ × (Ξ^ref′ / Ξ^ref) + [(Ξ^ref′ − Ξ^ref) / Ξ^ref] × 10^6 in which δ is the chemical shift after conversion to the reference scale ref, δ’ is the originally reported chemical shift on the reference scale ref’, and Ξ^ref and Ξ^ref’ are the corresponding reference frequency ratios for the target and original reference scales, respectively. 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 103Rh shift, the solvent, the measurement temperature, 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, 103Rh shift, solvent, temperature, spectrometer frequency, molecular weight, number of carbon, nitrogen, rhodium 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.