What's New in NMR Software - ACD/Labs · •Searching a Database •Rxn Monitoring •qNMR...

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