Innovation with Integrity

ENC 2020: NMR Software for Education

Pavel Kessler, Topspin Product Manager

March 7th 2020

TopSpin®

Application platform, software family

2

bioTop Fragment Based

Screening

TopSolids

Potency NMRAssure NMR

AVANCE NEO and AVANCE III are ‘quite different’How do we serve it with software?

3

Due to the significantly different acquisition architecture of NEO, there is no common software release that drives both spectrometer types

• We go ahead with development and continue offering new TopSpin releases for AVANCE NEO and also for AVANCE III

• Topspin 4 is a common processing platform

Topspin 3.6.*

AVANCE III and AVANCE III HD

Topspin 4.0

AVANCE Neo

TopSpin®

Release Schedule

• TopSpin 4 for AVANCE NEO, introduced in 2017

• […]

• Version 4.0.6 released November 2018

• Version 4.0.7 released May 2019

• Version 4.0.8 released December 2019

• Version 4.0.9 -> April 2019

• AV III spectrometers receive continued support by TopSpin 3.x

• Version 3.6.1 release December 2018

• Version 3.6.2 released July 2019

• Version 3.6.3 -> Q2 2020

| 2019 | 2020

4.0.74.0.6 4.0.8

3.6.1 3.6.2 3.6.3

4.x

today

TopSpin® processing license is free for academia

5

Processing workstation

• Continuous development

• Full compatibility with older data formats

• Possibility to replace the older processingworkstations

TopSpin® LicensingCodeMeter - User Friendly License Management

6

TopSpin® LicensingCodeMeter - User Friendly License Management

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TopSpin® LicensingCodeMeter - User Friendly License Management

8

Topspin (4 and 3.6 ) for processing is free for academic

and government institutions.

Use standard Topspin installation, request an academic

license.

Included packages:

• Complete Topspin processing functionality

• NMRGuide

• NMRSim

• CMCa Classroom

• CMCse Classroom

The license service is fully automated (24/7).

However we cannot give guaranty for 100 % availability

TopSpin® as an Educational Platform

Topspin for academia includes the complete functionality

• Advanced display functions supporting nD data

• Processing of 1D – 6D

• NUS for 2D spectra

• Data analysis (Peak picking, integration…)

• Publishing

• Scripting

You may always purchase additional options

like

• NUS professional processing (3D+)

• FBS

….

TopSpin® as an Educational Platform

• NMR-Guide✓ Comprehensive knowledge base

• NMR-Sim✓ Simulation of NMR Experiments

• CSEARCH✓ Dereplication

• CMC Class Room

✓ Simplified versions of “Full” applications

✓ Educational aspects in foreground

✓ Comprehensive supporting material

NMR Guide

Rich collection of NMR related information

• Bruker Almanac

• NMR Nuclei

• Solvent tables

• …..

• Pulse programming background information

• Building blocks

• Structural biology

• …..

• Bibliography

TopSpin®

Application platform, software family

12

bioTop Fragment Based

Screening

TopSolids

Potency NMRAssure NMR

PP NMR Workshop, Halle 2019

NMR-Sim● Simulation of NMR experiments

NMR-Sim simulation of NMR experiments

𝑑𝜌

𝑑𝑡=

1

𝑖ℏ𝐻, 𝜌

Sample

Experiment description

NMR-Sim WizardFrom chemical structure to spectra

Simplified user interface

14

NMR-Sim WizardFrom chemical structure to spectra

Simplified user interface

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C13 Satellites

NMR-Sim - Virtual SpectrometerSimulation of complex NMR experiments

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300 MHz

2nd order peaks

600 MHz

J-Resolved spectra

NMR-Sim - Virtual SpectrometerSimulation of NMR experiments using gradients

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Solvent suppression - WatergateSignal Decay

NMR-Sim - Virtual SpectrometerSimulation of NMR experiments using gradients

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Using magnetic field gradients for

coherence selection P Type

Gradient 10:10

N Type

Gradient 10:-10

TopSpin®

Application platform, software family

19

bioTop Fragment Based

Screening

TopSolids

Potency NMRAssure NMR

PP NMR Workshop, Halle 2019

TopSpin® as an application platformCSEARCH interfaceCompound identification from C13 spectra

20

Is this a C13 spectrum of a known structure ?

TopSpin® as an application platform CSEARCH interfaceCompound identification from C13 spectra

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Teaching NMR Interpretation: CMC-assist Classroom

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bioTop Fragment Based

Screening

TopSolids

Potency NMRAssure NMR

PP NMR Workshop, Halle 2019

CMC-assist ClassroomTasks in Chemistry

Main task in an organic chemistry lab ⇨ synthesizing compounds

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Structure verification

Concentration calculation

CMC-assist ClassroomWorking with spectra & automatic 1D analysis

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CMC-assist Classroom

Reporting / publication

• Comprehensive reports

• Detailed information

• Originator info

• Publication and

Patent descriptions

CMC-assist Classroom

Reporting / publication

• Comprehensive reports

• Detailed information

• Originator info

• Publication and

Patent descriptions

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CMC-assist: Classroom Edition

• Integration of signals

• Multiple analysis

• Concentration determination

• Patent string generation

• Assignment via drag and drop

• Editable basic NMR lecture

• Example datasets for use with CMC-

assist

• Requires a license

The license is free and included in

the Topspin license for academia

• Automatic analysis

Teaching NMR Interpretation: CMC-assist Classroom

Teaching Structure Elucidation: CMC-se Classroom

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bioTop Fragment Based

Screening

TopSolids

Potency NMRAssure NMR

CMC-se Classroom WorkflowSpectra Analysis

CMC-se Classroom WorkflowSpectra Analysis

CMC-se Classroom WorkflowIs it possible to build-up the chemical structure ?

Build up the structure manually.

All constraints are visualized

COSY

HMBC

CMC-se Classroom WorkflowIs it possible to build-up the chemical structure ?

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bioTop Fragment Based

Screening

TopSolids

Potency NMRAssure NMR

PP NMR Workshop, Halle 2019

NMReData

Publication and Exchange of NMR signal assignments

NMReDataEmerging standard for assignment exchange

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NMReData

• Standard for electronical storage of NMR signal assignment

• Enhances industry standard SDF

• Publication and exchange of assignments (MRC) *

• Easy verification thru reviewer

• Vendor independent

NMR Records

• Digital archive

* MRC's proposal to change the submission procedure for the future submission of assignment

papers

First published: 12 July 2017 https://doi.org/10.1002/mrc.4631

CMC-se ClassRoom

Implements import and export of NMReDATA

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Verification of the assignment

CMC-se: Classroom Edition

CMC-se: Classroom Edition

• Peak picking

• Number of attached protons

• Filling correlation table

• Displays correlations of each atom

• Manually builds up structure

• Editable basic NMR lecture

• Example datasets for use with CMC-se

• Requires a license

The license is free and included in the

Topspin license for academia

• Structure generator

Classroom Supporting Material

Bruker Software Download Page (Login is required)

Home - Service Support & Upgrades - Software Downloads - NMR

https://www.bruker.com/service/support-upgrades/software-downloads/nmr.html

TopSpin® as an Educational Platform

Innovation with Integrity

Thank you