ISMAR

Automated structure verification (ASV) using the combination of 1D ¹H and 2D ¹H ¹³C single-bond correlation spectrum such as HSQC or HMQC is used for qualitative evaluation of compound libraries produced by synthetic chemistry. HSQC is not always well suited for structures which offer a limited number of correlations in HSQC spectra. However, increased use of cryoprobes has made direct-detect ¹³C data acquisition more routine. Here we investigate the value of adding 1D ¹³C data to the combination of 1D ¹H and 2D HSQC spectra for ASV. Performance of expanded NMR datasets (¹³C, ¹H and HSQC) is evaluated against "standard" combined datasets, using such performance metrics as False Negative and False Positive rate, determined against isomeric structures.