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What’s New in NMR Software
Joe DiMartino
Application Specialist
Overview
• Basic Processing
• Searching a Database
• Rxn Monitoring
• qNMR
• Deconvolution
◦ Interactive function
◦ Script
• FBDD Workflow
Spectrus Processor
• Basic Workflow through a toolbar
◦ 1D and 2D NMR
• Verification
• Prediction
• Reporting
◦ Spectra & Coupling Constants
• Searching
Rxn Monitoring
• Importing
• Improved handling of array data
• Brush Tool
• Reporting
• Quantitation Graph
qNMR
• Determination of Concentration
◦ Standard
◦ Solvent
◦ Digital Erratic Signal
• Run a script
◦ Process the data
◦ Calculated concentration based on all signals in the spectrum outside of dark regions
Peak Picking with Deconvolution
Peak Picking with Deconvolution
Peak Picking with Deconvolution
Deconvolution
• Interactive Peak Picking
◦ Use Peak Fitting
• Run a script
◦ Performs deconvolution automatically on complex spectra with many peaks
◦ Uses intelligent bucketing to create buckets and perform peak picking and deconvolution in each bucket
FBDD: Visual Review of Data
Spectrum of Fragment
Bound to protein
Fragment Spectra
Quantitative Review
• Calculate similarity between “bound” spectrum and each ligand
• Use “Hit Quality Index” to quantify the similarity
Analysis Output: PDF & CSV Report