ACD/PNMR

ACD/PNMR Predictor also includes the ACD/ChemSketch product module.

Prediction Features

• Calculate and display accurate phosphorus chemical shifts and coupling constants
• Display the Calculation Protocol Window enabling you to see the fragments contributing to each calculated shift
• Highlight interactively, the relationship between a tabular value and its associated numbered nuclear center
• Use the included ACD/ChemSketch with its full-featured capabilities of drawing chemical structures and creating reports. It also includes ACD/Dictionary and ACD/Tautomers for fast and easy drawing of complex structures and checking their tautomeric forms
• Recognize tautomeric forms before prediction

Processing Features

• Import a wide variety of NMR data formats
• JCAMP export of structure, spectra, and tables of assignment and peaks
• Full audit trail feature (History) tracks every applied processing command
• Synchronize the axes in a multiple window display
• Automated and manual phase correction
• Automated and manual baseline correction over the whole spectrum or region of interest
• Automated and manual peak picking
• Automated and manual spectrum integration
• Automated and manual referencing
• Construction of a table of multiplets and coupling constants
• Solvent suppression (filtering in the time or frequency domain)
• Addition or subtraction of two spectra
• Ability to attach a chemical structure(s) to a spectrum
• Mouse-click assignment of single peaks, multiplets, and spectral regions to atoms in a structure(s)
• Text annotation of peak(s) or region(s) of interest in a spectrum
• Calculate the Signal-to-Noise ratio for any peak
• Store processed spectra along with complete analysis information (structure(s), table of peaks, table of assignments, table of annotations, table of multiplets, coupling constants, and audit trail) in the .ESP file
• Preparation of high quality reports including spectra, structures, annotations, and tables using full integration with ACD/ChemSketch

Complete list of Processing Features

Databasing Features

• Build user databases with chemical structures and experimental ³¹P chemical shifts to improve predictions
• Automatically search the user database for exact matches before generating a prediction
• Search user databases by structure, substructure, structural similarity, multiple structure fragments, chemical shift, coupling constant, solvent, chemical formula, molecular weight, NMR technique, and literature reference, as well as assigned chemical shifts and spin systems
• Search the database for similar structures with one of five different algorithms: Tanimoto, Dice, Cosine, Hamming distance, and Euclidean distance
• Search the database for more stable tautomers when performing a structure search
• Update or change a structure on the predictor database with the structure exchange tool
• View the user database in 3 modes: One Record, Tile, or Table view. Table view allows:
  • Sorting the table data by any data column
  • Creating and printing reports in the Table form
  • Navigating with ease between record entries
• Sort the chemical shift search results by Hit Quality Index (HQI)
• Search stereoisomeric structures with the stereo search option
• Substructure search query can include Markush structures
• Customize the database window layout with Forms View. Lay out the database window panes according to your preference, and save the customized layout setting