Project Description:

Unsupervised identification of the constituents of 1000 molecular mixtures from the corresponding NMR spectra

File / folder description

• Converted_Data: this folder contains the NMR spectra of 74 small molecules used in the analysis
• Mixing_Elements: this folder contains the 20 NMR spectra used in creating the augmented dataset of 1000 mixed spectra
• new_library.csv: a spectral library containing wavelet packet transform (WPT) shift NMR spectra for the individual molecules
• new_mix_description.csv: chemical composition corresponding to the 1000 mixed spectra
• final_prediction.csv: summary of predictions for the chemical compositions of the molecular mixtures