Classic CASE software packages, such as ACD/Structure Elucidator (ACD Labs) and Mnova Structure Elucidator (Mestrelab Research), have been developed to aid in this process. Typically, the user inputs processed spectral data, including peak assignments and correlations, and the software generates candidate structures that fit the data. These programs often employ spectral comparisons as part of their structure elucidation process, comparing input spectra against databases of known compounds or simulated spectra to build up structural fragments. However, these programs often require substantial human input, especially in isolating relevant peaks within NMR spectra. Additionally, they rely on databases of chemical structures and spectra, which can fail when experimental conditions alter spectra or when the database does not cover the required chemical space. Spectral comparison methods, such as the Goodman DP4 method and its variants, along with newer neural network-based and grid-based approaches, have also emerged as valuable tools for verifying molecular structures among different options. While these methods are not standalone structure elucidation techniques, they play a crucial role in structure verification and can be integrated into broader elucidation workflows. However, they often require an initial suggestion of the target molecule and may not be practical for de novo structure elucidation.