Automatic Concurrent and Multi-Technique Verification

Presented By: Brent G. Pautler

PANIC 2017 User Meeting

20 February 2017

The Questions That Need Answers

• Are these spectra (NMR, MS, etc.) in agreement with the proposed structure?

Automated Structure Verification

The Questions That Need Answers

• Are these spectra (NMR, MS, etc.) in agreement with the proposed structure?

• Will other similar structures agree with these spectra?

Concurrent Verification

The Questions That Need Answers

• Are these spectra (NMR, MS, etc.) in agreement with the proposed structure?

• How would other similar structures agree with these spectra?

• What is the structure?

De-Novo Elucidation - Workflow

06-Mar-17 Advanced Chemistry Development, Inc. (ACD/Labs)

Molecular Weight MS, IR, known fragments

Computer Assisted Structure Elucidation

Spectral and Chemical Information

Molecular Connectivity

Proposed and validated Structures

ACD/SE: How much time does it take?

• Typical NMR processing and peak picking time: 30 min to 6 h

• 95% of the SE challenges required no more than 30 min for structure generation

ACD/Structure Elucidator

• A Mature Product (first released 15 years ago) constantly improved and enhanced.

• More than 150 peer-reviewed publications with 1,000’s of citations.

• A few hundred structures solved.

Rapid Identification Databases

• ACD/HNMR and CNMR DB >320,000 assigned chemical structures

• ACD/Structure Elucidator

>425,000 compounds >2,300,000 structural fragments

>4,000,000 PubChem compounds with predicted 13C NMR data

>22,000,000 ChemSpider compounds with predicted 13C, 1H, 19F, 31P, 15N NMR data

• Dictionary of Natural Products >220,000 compounds

• Marinlit >21,000 compounds (marine sources)

• AntiBase >35,000 compounds (microorganisms and higher fungi)

A Selection of Solved Structures

A Selection of Solved Structures

NMR Data Storage

Colleagues Benefit

Main Lab

Site 2/Lab 2

CRO/Lab 3

X

CH3

O

CH3 O

NHNH

N

OH OO N

H

CH3CH3

Automated Compound Verification

Multiple Structure Verification

1406-Mar-17

The Data Workflow

NMR Batch Verification

NMR Batch Verification

NMR Batch Verification Database Output

NMR Batch Verification Database Output

Questions?

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Brent G. Paulter, Ph.D.Application Scientistbrent.paulter@acdlabs.com

Advanced Chemistry Development, Inc.8 King Street East, Suite 107Toronto, Ontario, Canada M5C 1B5Tel: 416-368-3435 x300Toll Free: 1-800-304-3988www.acdlabs.com

Meet ACD/Labs Staff: Booth #5