ENC 2020: NMR Software for Education · Assure NMR PP NMR Workshop, Halle 2019 NMR-Sim ... •...
Transcript of ENC 2020: NMR Software for Education · Assure NMR PP NMR Workshop, Halle 2019 NMR-Sim ... •...
Innovation with Integrity
ENC 2020: NMR Software for Education
Pavel Kessler, Topspin Product Manager
March 7th 2020
TopSpin®
Application platform, software family
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bioTop Fragment Based
Screening
TopSolids
Potency NMRAssure NMR
AVANCE NEO and AVANCE III are ‘quite different’How do we serve it with software?
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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
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Processing workstation
• Continuous development
• Full compatibility with older data formats
• Possibility to replace the older processingworkstations
TopSpin® LicensingCodeMeter - User Friendly License Management
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TopSpin® LicensingCodeMeter - User Friendly License Management
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TopSpin® LicensingCodeMeter - User Friendly License Management
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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
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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
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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
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bioTop Fragment Based
Screening
TopSolids
Potency NMRAssure NMR
PP NMR Workshop, Halle 2019
TopSpin® as an application platformCSEARCH interfaceCompound identification from C13 spectra
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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