Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data.
Matevz PesekAndraz JuvanJure JakosJanez KosmrljMatija MaroltMartin GazvodaPublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- database
- data sets
- stored data
- data collection
- structural information
- nmr spectra
- databases
- training data
- data processing
- data objects
- raw data
- database systems
- data sources
- information retrieval
- database queries
- protein structure
- data quality
- missing data
- synthetic data
- statistical analysis
- image data
- data structure
- spatial data
- network structure
- database management systems
- data mining techniques
- sensitive data
- data points