NMR Software for Data Analysis and Structure Verification

• Monitor peaks in multiple spectra, extract information for kinetics studies and perform non-routine processing calculations using the Quanalyst tool
  • Use group mode to define a sequence of actions for a series of spectra
  • Pick the selected peaks, define by height or area, define the range of interest, and find maximal positions for shifting peaks in a series
  • See individual values of quantification or view the Table of Spectra with maximum peak height and other information for the series
  • Create quantitation graphs for quick review or export to Excel

• Use NMR prediction for pattern matching of candidate components
• Match a query spectrum (1D or 2D spectra) against available 1D and/or 2D databases
• Targeted analysis of mixtures with known component
  • Quantify relative and absolute concentration of each component by defining an internal reference
  • View results in a color-coded table of components with weighted area and concentrations
  • Automated targeted profiling for batch analysis of mixtures
  • Prepare data for untargeted analysis of complex mixtures by PCA, using Intelligent Bucketing

NMR Workbook Suite provides the following structure verification tools

• Numerical Match factor indicates the match between a proposed structure and the experimental dataset (Single Structure Verification, SSV)
• A select number of alternative structures are provided along with a numerical match factor. These are based on the proposed structure and experimental data (Combined Concurrent Verification, CCV)
  • Notification advises of an alternate structure found to be consistent with the experimental data
• All possible alternate structures and numerical match factors are provided by the software based on the experimental data, in real-time (Unbiased Verification, UBV)
  • Automate high-throughput structure characterization with the Automated Structure Verification (ASV) tool

• Predict 1D and 2D spectra for any structure, mixture, or polymer
• Calculate NMR chemical shifts and scalar coupling constants for ¹H, ¹³C, ¹⁵N, ¹⁹F, and ³¹P nuclei from structure
• Simulate exact experimental conditions including solution, field strength, etc.
• Visualize prediction results in the form of spectra, plots or tables
• Customize databases to improve prediction accuracy

• Create database records that include analytical data; instrument metadata; chemical, biological and toxicological information; descriptive text notes; batch and project IDs; and storage of/links to associated documents (Microsoft Word, Excel, and PowerPoint; Adobe PDF; text files; and more)
• Search internally created libraries and commercial libraries in ACD/Labs format
• Search by molecular structure (exact/substructure/similar); Markush structure using query atoms and bonds; peaks, spectra, or other spectral/chromatographic elements; text or numerical values; formula weight or range; and a variety of spectral searching capabilities (peak/exact/similar)
• Search multiple data fields simultaneously
• Query multiple databases at the same time
• Save complex search queries to perform similar searches in other databases

• Print reports directly from the database record
• Create custom report templates
• Export to Microsoft Office documents (Word, PowerPoint), and Adobe PDF files

• Automate data processing for series of NMR spectra with macros and scripts
• Integrate your system with applications, such as LIMS
  • Automate high-throughput structure characterization with automated structure verification

• Use the processing interface to handle all major analytical techniques in one software interface:
  • Import data from MS, chromatography, NMR, optical techniques, and more View List of Supported Formats
• Analyze data for:
  • MS: Interpret spectra, confirm molecular formulas, and screen spectral libraries for unknowns
  • Chromatography: Smooth, correct baseline, peak pick, integrate
  • Optical techniques: Correct baselines, pick peaks, and smooth