Free software for NMR interpretation

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  1. NMRshiftdb

NMRshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. The nmrshiftdb2 software is open source, the data is published under an open content license. The core of nmrshitdb2 are fully assigned spectra with raw data and peak lists (we have pure peak lists as well). Those datasets are peer reviewed by a board of reviewers. The project is supported by a scientific advisory board.

nmrshiftdb2 is part of the NFDI4Chem initiative and will provide a component for a curated repository there. Please consult the documentation for more detailed information.



ACD/NMR Workbook Suite is a comprehensive NMR software application with an intuitive interface. It features a full suite of advanced processing, analysis, and databasing functionalities for 1D and 2D NMR data from all major vendor formats. NMR Workbook Suite is built upon cutting-edge algorithms for the most reliable NMR data interpretation. It is designed to streamline routine NMR workflows, simplify structure characterization, and much more.

Powerful NMR Interpretation Software | Highlights
  • Import and process 1D and 2D NMR data from all major instrument vendor formats in a single collaborative platform
  • Process NMR data manually or automate routine processing workflows—Fourier transformation, calibration, peak picking, integration, multiplet analysis, etc.
  • Synchronize peak picking and assignments across datasets within a project
  • Confidently verify structures with 3 different verification levels
  • Perform targeted analysis of known mixture components and optimize untargeted mixture analysis workflow
  • Perform Conformational Analysis using NOESY/ROESY spectra
  • Create comprehensive multiplet reports and publication-ready data
  • Store, manage, and share live NMR spectra

Synchronize peak picking and assignments across NMR datasets using NMRSync—our game-changing technology. Plus, the associated peaks from NMRSync, NMR prediction, and connectivity-based algorithms are automatically used to only identify the assignments that match all data. This quick and accurate peak picking and assignment workflow helps you to maximize your productivity in the following ways:

  • Use any peak in any spectrum to initiate NMRSync
  • Integrate a peak in any spectrum and all related peaks in the 1D and 2D NMR spectra of that dataset will be identified and linked in real time
  • Automatically resolve overlapping 1H and 13C peaks from 2D NMR data
  • Receive immediate color-coded feedback on the best assignment for instant decision-making purposes

NMR Workbook Suite includes three levels of structure verification that evaluate alternative structures to varying degrees for added flexibility in your NMR analysis. This ensures the best structure that matches the experimental NMR data is confirmed with much less time and effort than manual interpretation.

  • Determine how well your proposed structure matches the datasets in your NMR project with single structure verification
  • Generate a specified number of alternative structures, based on the user-defined proposed structure, and evaluate whether they are a better match to the NMR dataset using Combined and Concurrent Verification
  • Generate and view every alternative structural and cis/trans isomer that matches the experimental data in real-time using Unbiased Verification for an absolute level of confidence. This workflow eliminates the user bias and ensures the assigned structure is indeed the best structure that fits the experimental data.


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