acd/structure elucidator - fujitsu · 2015-11-11 · process analysis spectral data structure...
TRANSCRIPT
![Page 1: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/1.jpg)
ACD/Structure Elucidator
Joe DiMartino Application Scientist
![Page 2: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/2.jpg)
Overview
• What’s New • Searching Spectra
– MF/MW – 1D NMR
• Mixtures – 2D NMR
• De Novo • Receiving Bias results • Accuracy of Results
![Page 3: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/3.jpg)
What’s New
• Workflow bar
• NMR Sync
• Ability to Search with MF/MW
• Ability to automatically use 13C DEPT or HSQC/DEPT information for the carbon merged table
• Automatically places atom count within the carbon merged table
• Ability to add into SpectrusDB
• Ability to add into Predictor DB
• Ability to auto reference and label data
• Easier to view data (i.e. view MCD with Proposed Molecules)
• Undo button
![Page 4: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/4.jpg)
“Dereplication” Workflow
Molecular Weight Molecular Formula 1D NMR 2D NMR Known fragments
~ 23 Million structures
~ 400 K structures and ~ 2.2 Million fragments
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MF/MW Database SE Search
![Page 6: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/6.jpg)
13C NMR Database SE Search
![Page 7: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/7.jpg)
Searching Complex 1H NMR dataset
![Page 8: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/8.jpg)
Searching a 1H NMR Mixture
![Page 9: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/9.jpg)
Searching with 2D NMR Data
![Page 10: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/10.jpg)
Breakout Session
• On Searching
![Page 11: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/11.jpg)
ACD/Structure Elucidator
Molecular Weight MS, IR, known fragments Bad list
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Advanced Verification
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CCV
![Page 14: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/14.jpg)
Molecule Generation
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CCV result with Proposed SE Molecule
![Page 16: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/16.jpg)
Breakout Session
• On elucidating with 2D NMR data
![Page 17: ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help](https://reader034.vdocuments.us/reader034/viewer/2022042213/5eb7caa456e83a5a435f69ad/html5/thumbnails/17.jpg)