ASES/MS: an automatic structure elucidation system for organic compounds using mass spectrometric data
| Autor: | Renyu Liu, Luoqiu Wang, Qunfa Hong, Peichang Lu, Jianwen She, Zhudamo |
|---|---|
| Rok vydání: | 1988 |
| Předmět: |
Structure (mathematical logic)
Chemistry Reverse search Library search computer.software_genre Biochemistry Combinatorial chemistry Mass spectrometric Analytical Chemistry Interpretation (model theory) Identification (information) Electrochemistry Environmental Chemistry Data mining computer Spectroscopy |
| Zdroj: | The Analyst. 113:1261 |
| ISSN: | 1364-5528 0003-2654 |
| DOI: | 10.1039/an9881301261 |
| Popis: | A series program, which consists of a library search and an intelligence interpretation program, has been developed for compound identification. The library search program uses a new combined forward and reverse search principle. The intelligence program assigns a molecular structure to an organic compound by using spectrum-structure correlation rules based on about 25 000 reference spectra. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|