KnowItAll Solutions for NMR
NMR Simplified: process, identify, predict, and database with confidence.
KnowItAll NMR brings powerful analysis tools and comprehensive databases together, making even advanced spectral interpretation straightforward. Whether you’re working with proton, carbon, or other nuclei (including 11B, 15N, 17O, 31P, 19F, 29Si, and 31P), our intuitive software guides you through everything from processing and prediction to spectral searching and custom database creation. Built on Wiley’s proven expertise, KnowItAll NMR streamlines complex workflows, giving you the confidence to analyze results—no specialized training required.
*Subscription required to KnowItAll Spectral Libraries.
Make NMR analysis approachable & easy
Guided workflows & integrated tools empower users at any level
Leverage the power of Wiley's massive, quality spectral libraries*
Achieve confident identification with the world’s largest commercial NMR libraries
Seamlessly integrate multiple techniques into your workflow
Incorporate multiple techniques & manufacturer formats for efficient workflows and optimal analyses
NMR Spectrum Processing
Import and process spectra from various instruments and formats
ProcessIt is easy to use while offering a comprehensive set of processing features to correct experimental artifacts and improve the appearance of your spectra. Users have access to a full package of processing tools including pre-processing and post-transformation tools, as well as automatic and manual processing methods. KnowItAll’s ProcessIt includes macro capability for repetitive workflows.
Key Features
- Import raw FID spectra or 1D processed files
- Pre-processing features: zero filling, interactive window functions, and Fourier transform
- Phase corrections (automatic and manual)
- Baseline corrections (automatic and manual), includes polynomial, spline and linear algorithms
- Peak picking (automatic and manual)
- Integration (automatic and manual)
- Addition and subtraction of spectra
- Overlay multiple spectra for easy comparison
- Macro capability for quick and efficient processing
- Export in JCAMP format
- Spectrum handling tools, such as horizontal zoom, box zoom, hand cursor, and scaling
- Add peak labels to identify components
- Integrated with MineIt for archiving of processed spectra, ReportIt to create reports containing spectra, peak, and integral tables, and SearchIt for spectral searches
NMR Tools for Multiplet Analysis and Structure Assignment
KnowItAll’s MineIt application incorporates convenient multiplet analysis and peak assignment tools
- Users with 1H-NMR, 13C-NMR, and X-NMR spectra can analyze their multiplets using the Define Multiplets tool, and then assign multiplets to the chemical structure using the Assign Structure tool.
- Use the Define Multiplets dialog to automatically group peaks into multiplets, and resultingly obtain an evaluation of splitting patterns, coupling constants and chemical shifts.
- The Assign Structure dialog supports structural symmetry for faster assignment, and users can assign cross-coupling to heteroatoms as needed (e.g., 1H-31P and 13C-19F).
Database building / management
Build Single or Multi-Technique Databases from Various Instrument Types and Vendors
Because Wiley Science Solution’s primary business is spectral databases, KnowItAll is built through years of experience in doing just that—building databases.
Researchers can build searchable databases that include one or more analytical techniques (IR, MS, Near IR, NMR, Raman, UV-Vis), chemical structures, and other meta data. So even if a laboratory’s instruments come from multiple manufacturers, KnowItAll can archive the data.
NMR database building with multiplet report generation
KnowItAll’s MineIt user databases are able to store processed spectra for direct sample comparison and searching. Each record can have an attached chemical structure and user property values to capture the full scope of the NMR sample for long term storage. For each 1H and 13C records that are databased in MineIt, KnowItAll’s NMR Tools will automatically generate the NMR report.
Spectral Searching
Sophisticated Search for Confident Identification & Classification
Wiley offers sophisticated tools to search and compare unknown NMR spectra, including 1H, 13C and X-NMR (11B, 15N, 17O, 19F, 29Si and 31P) with the vast KnowItAll NMR Spectral Library Collection or user-generated databases. With fast search speeds, powerful algorithms, and advanced technologies, Wiley aims to deliver results you can rely on.
Users can search full spectra or region(s) of the spectrum, and they can overlay and subtract hitlists. With access to Wiley’s vast database collections, users will maximize their ability to identify unknown impurities in their samples.
NMR Prediction
Perform NMR Chemical Shift Prediction
Make NMR spectral predictions of structures for 1H, 13C and X-NMR (11B, 15N, 17O, 19F, 29Si and 31P) using the power of Wiley’s KnowItAll NMR Spectral Library collection.* In addition to the predicted shifts, users are provided with the specific database records and values that contributed to the overall predicted shift.
- The tool searches the database(s) for specific chemical environments, which are described by a modified HOSE (Hierarchically Ordered Spherical description of Environment) code, a topology code used to describe the chemical surroundings of an atom in a molecular structure.
- The original structure and results are displayed in PredictIt NMR’s main window.
- Each atom’s average shift (and standard deviation) is displayed at the top level of the tree control.
- Predictions can be calculated using all solvents or restricted to records with the selected NMR solvent.
Integrated Tools for Structure Drawing, Reporting, & More
ChemWindow 2D Structure Drawing Program & Communications Tools
Because structures are critical to your work, we included all the tools you need to streamline your workflow and save time.
ChemWindow is the software chemists worldwide choose for chemical structure drawing. It provides an advanced set of drawing tools that’s easy to use— just click and drag to draw any chemical structure. Access the most comprehensive set of tools to draw rings, bonds, atoms, electrons, charges, chains, arrows, and more.
And with KnowItAll’s ReportIt tool, create standard reports, papers, and presentations that include annotations, tables of data, spectra, 2D and 3D structures, and more.
KnowItAll NMR Spectral Library collection
Comprehensive, Quality Data for Results You Can Rely On
Spectral analysis and prediction software is not complete without high-quality databases of reference spectra. And with KnowItAll, Wiley offers the best of both!
The KnowItAll NMR Spectral Library collection* is a trusted data source that provides a vast collection of high-quality NMR spectra with access to 1H, 13C and X-NMR (11B, 15N, 17O, 19F, 29Si and 31P) spectra. Learn more.
Explore additional spectral library collections.
Applications
This versatile solution is useful for accelerating workflows across a range of applications, such as:
- Pharmaceuticals
- Drug Design & metabolomics
- Extractables & leachables
- Environmental monitoring
- Forensics
- Food & beverage
- Cosmetics
- Biotechnology
- Materials science
- Academic research & teaching
- Many more
System Recommendations & Compatibility
KnowItAll’s vendor-neutral environment supports multiple instrument formats across a range of techniques, allowing for easy integration. This flexibility helps your workflow remain intact as you add or change instruments, ensuring seamless operation and continuous efficiency.
KnowItAll and ChemWindow are trademarks of John Wiley & Sons, Inc. in certain jurisdictions.
*Subscription required to KnowItAll Spectral Libraries.