ACD/2D NMR Predictor

What's New

NOTE: Please refer to What's New in ACD/1D NMR Processor, ACD/2D NMR Processor, ACD/HNMR Predictor, and ACD/CNMR Predictor as these products are included when purchasing ACD/2D NMR Manager.

Version 10.0 to 11.0

• View the Calculation Protocol
  • Users can now view the NMR calculation protocol when a prediction is run
  • This is a nice consulting tool that allows users to evaluate how many (and what types) of chemical structures were used to generate the predicted chemical shift
• Solvent-specific prediction
  • Calculate spectrum in different solvents (choose from a list)
• Internal database expansion
  • CNMR predictions are based on 191,900 chemical structures
  • HNMR predictions are based on 202,000 chemical structures

Download a PDF copy of the expanded details on What's New with ACD/2D NMR Predictor, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

• Prediction of HSQC-TOCSY spectra from a chemical structure

Version 8.0 to 9.0

Analysis

• Predict C,C COSY/HSQC-TOCSY spectra (2J-3J and Long-Range)

Visualization

• Display any data entry directly on the spectrum (i.e. spectrometer frequency, experiment type, analyst, etc.).
• Apply a new polychromatic color scheme to 2D NMR spectra that can be customized.

Version 7.0 to 8.0

Includes

• Includes ACD/HNMR Predictor and ACD/CNMR Predictor

Analysis

• Predict DEPT edited 2D spectra
• Predict coupled direct correlations
• Choose chemical shift calculation method
• Choose to have the predicted spectrum bounds as signal-dependent or fixed (user-defined)

Databasing

• Peak searching can be performed independent of the detected dimension

Version 6.0 to 7.0

Databasing

• Use multiple user databases for training

Visualization

• Simulate a H,H COSY spectrum manually
• Additional options for 2D spectrum prediction
  • Predict new 2D experiments such as N,H COSY
  • ¹⁵N tab now allows customization of those 2D predictions

¹⁵N NMR

• Select from 4 standard reference compounds for 15N predictions

Version 5.0 to 6.0

• Improved accuracy due to the expansion of ACD/HNMR and ACD/CNMR Predictor databases, which were augmented by about 20,000 new-assigned structures each.

For more details, please refer to the descriptions of the corresponding products.

Version 4.5 to 5.0

• ACD/2DNMR Predictor 5.0 is able to exclude calculation of diagonal signals in H,H COSY spectra (Calculation Parameters dialog). This allows you to remove broad diagonal peaks and observe cross-peaks only.

• ACD/2DNMR Predictor can exclude calculation of ¹J couplings (C-C and C-H) in carbon spectra (also Calculation Parameters dialog). This allows you to remove signals of direct interaction in C,H COSY and C,C COSY spectra.
• The new Transparent View command in the Tools menu helps you compare two spectra more easily by overlaying one on the other.

• The new Define Mixture tool allows you to vary the ratio of components in a mixture, using an interface similar to that of the 1D NMR module.

• The Measure Distance tool helps you determine precisely the separation of any two points.
• Now you can store experimental and predicted 2D NMR spectra in the same database (SpecDB).
• The version control number is automatically printed out in the spectrum report.

Version 4.0 to 4.5

Changes in the program mainly concern improvements of the prediction algorithms in ACD/HNMR and ACD/CNMR, and significant expansion of the corresponding DAT-files. For more details, please refer to the descriptions of the corresponding products.

Version 4.0

With the advent of release 4.0, the ACD/2D NMR package has undergone significant changes, most notably a separation of the prediction engine from the processing engine in order to bring the program design into conformance with our other software. Separation into prediction and processing components ensures a broader and more flexible set of options as well as faster performance and better integration with the other prediction and processing modules.

2D NMR Predictor contains the following new or improved features:

• calculation options for H spectra are modifiable for extent of coupling (up to 4J); whether to include coupling with P and/or F; user-specified frequency and linewidth
• calculation options for C spectra are modifiable for extent of coupling (up to 2J); whether to use contants on heteratoms; user-specified frequency and linewidth
• user database information from ACD/CNMR and/or ACD/HNMR can be included, providing the UDBs are in version 4.0 format. This continues the Advanced Chemistry philosophy of improving accuracy by including system training
• full integration with other version 4.0 ACD/Labs software, most notably ACD/SpecManager