ACD/Structure Elucidator - Fujitsu · 2015-11-11 · Process Analysis Spectral Data Structure Elucidation AutoMCD Structure Tools Series Lists Database Options Windows ACD,'Labs Help

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