ACD/1D NMR Expert

Key Capabilities

Automated High-Throughput Processing, Analysis, and Databasing. Reduce data bottlenecks by automating routine tasks to apply standard processing, analysis, verification, and database population for many spectra at once.

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Interactive Database Management. Create and manage large plates of NMR data in one database. Build a database containing 1D NMR spectra, chemical structure, user data, etc., for up to 384 well-plates. Easily gain access to the corresponding data by clicking on the well plate. Each well can be colored to reflect user-defined results.

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Automated Structure Verification. Automated Structure Verification provides a measurement of how well a particular structure corresponds to an experimental spectrum through the comparison of experimental and predicted chemical shifts, and multiplicity. The software generates a match factor value based on the correlation between the experimental and predicted spectra. These results can be illustrated by the color in plate wells to indicate incorrect matches as well as those samples that need to be evaluated manually by the spectroscopist. The figure below illustrates an example user-defined threshold for plate colorization:

Monitor Reaction Progress. Use the built-in quantitation tool to calculate reagent conversion. Set a threshold to determine if your reaction has reached completion. Quanalyst can also be used to measure and compare nearly any spectral attribute in a series of spectra such as integral areas, multiplet coupling patterns and locations, peak locations, heights, widths, and shapes, as well as peaks or multiplet areas that are from overlapping components.

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Create Professional Quality Reports. Standard OLE capabilities allow you to transfer spectra, tables, structures, and graphics easily into Microsoft applications and export to PDF files.

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