The Elucidator Online - DZMA 2015 - Day One - Special Edition
ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure...
Transcript of ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure...
ACD/Structure Elucidator
Joe DiMartino Application Scientist
Overview
• What’s New • Searching Spectra
– MF/MW – 1D NMR
• Mixtures – 2D NMR
• De Novo • Receiving Bias results • Accuracy of Results
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
“Dereplication” Workflow
Molecular Weight Molecular Formula 1D NMR 2D NMR Known fragments
~ 23 Million structures
~ 400 K structures and ~ 2.2 Million fragments
MF/MW Database SE Search
13C NMR Database SE Search
Searching Complex 1H NMR dataset
Searching a 1H NMR Mixture
Searching with 2D NMR Data
Breakout Session
• On Searching
ACD/Structure Elucidator
Molecular Weight MS, IR, known fragments Bad list
Advanced Verification
CCV
Molecule Generation
CCV result with Proposed SE Molecule
Breakout Session
• On elucidating with 2D NMR data