ACD/1D NMR Expert

What's New

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

Version 10.0 to 11.0

• Improved automated multiplet analysis
• Assignment quality preview
  • Uses NMR prediction to provide users with a real-time evaluation of assignment suitability
  • Useful for assigning data in the Processor interface
• View database search results in the processor window
• Color highlight search matches in database

Download a PDF copy of the expanded details on What's New with ACD/1D NMR Expert, or contact your Account Manager or Distributor.

Version 8.0 to 9.0

• Enhancements in the Verification Algorithms
  • New match factor calculation was implemented to reduce the number of false positives
    • Now uses only the worst multiplet matches
  • New confidence factor was implemented to reduce the number of false positives
    • Confidence factor depends on the coupling constants present and peak overlap
  • Integration values are now taken into account
    • Prevents multiple assignments to the same correlation
  • Considers positive and negative phase in a multiplicity-edited 2D spectra
  • Automated peak picking algorithm now uses symmetry, volume, multiplicity, and centre of gravity
  • Improved recognition of diastereotopic protons
  
  
• Visualized Verification
  • Quickly evaluate individual assignments with color-coded confidence thresholds on individual atoms on the structure
  • Customized colors indicate which assignments should be manually evaluated

• Enhacements in automated multiplet analysis
  • The performance of the multiplet analysis is crucial for automatic verification of a chemical structure
  • Improvements in this algorithm significantly impact the accuracy of the verification process

Version 7.0 to 8.0

Advanced Tools:

• Verify 2D NMR spectra
• Include starting materials in verification (Reagent Enhanced Verification)
  • Automatically include starting materials from an SDfile or molfile, ChemSketch, Wells Arrangement, User Data
• Check for E/Z isomers
  • Automatically generate match factors for both isomers if a double bond is formed from the starting materials
• Check for Tautomers
  • Automatically generate match factors for all possible tautomeric forms
• Select individual weights for specific spectral regions
  • Place more or less weight on a spectral region when performing verification
  • Place more emphasis on the aliphatic region of an NMR spectrum
• Spectrum Acceptance Test
  • Use Quanalyst to specify a unique region in the starting material and calculate a measurable variable (i.e., reagent conversion)
  • Set a threshold on the measured variables

Version 6.0 to 7.0

Advanced Tools:

• Measure concentration changes
  • Monitor a degrading sample over time
  • Compare quantitation between samples on a combinatorial plate
• Quantity handling
  • Graph results and pass to ACD/Curve Manager
  • Obtain the correlation between almost ANY spectral properties
• Verification expanded
  • Now for ¹H and ¹³C NMR

Reporting

• Verification and quantitation results can be reported in multiple ways
  • Table View mode
  • Customizable layout
• Report a particular spectrum region
  • Visually compare experimental and calculated spectra

Visualization

• Completely customizable views
  • Fully customizable layout for quantitation
  • Plate can be colored according to quantitation results
  • Advanced graph object is available to visualize and report the quantitation results

Processing

• Identify extraneous broad signals automatically
  • Macro enables the specification of conditions of unacceptable peaks
• Fit and subtract the peak using a macro
  • Visually compare experimental and calculated spectra
  • Even when severely overlapping other peaks

Databasing

• Completely integrated with Databasing software
  • Allows better integration of database tools
  • Searching is more powerful
  • Data storage is easier

Display

• 384-well plates available
  • Many advanced operations with plates are better visualized

Version 5.0 to 6.0

Verification Assignment Options:

• Autoassignment algorithm can be weighted by chemical shift, multiplicity, and quantitative (integral or number of nuclei) data
• Adjustable shift looseness, shift tolerance, integration accuracy and coupling constant threshold for multiplicity calculation

Verification Calculations Options:

• Prediction and spectrum-shape options for a calculated spectrum
• Option to exclude exchangeable protons in spectral predictions
• Calculated spectrum automatically generates tables of assignment, multiplets, and peaks
• Calculated spectrum can be copied to 1D NMR Manager

Improved Set of Verification Results::

• Verification provides Match Factors, RMS of Assignment, and Structure Purity for spectrum-structure quantification (helps detect admixtures)
• As a result of verification, each experimental spectrum comes with the table of assignment that includes experimental, calculated, and chemical shift differences for each multiplet
• If no multiplets are pre-assigned, Combi Verification can carry out multiplets analysis with the default J-Coupler settings or with the current 1D NMR Manager settings
• Expanded verification protocol for each plate well

Plate report for verification and quantitation results

• Set Plate Color according to:
  • HNMR Match Factor
  • HNMR Structure Purity
  • HNMR RMS of Assignment
  • Other parameters like molecular properties are available (formula, molecular weight, aqueous solubility, logD, etc.)
• Customized Plate Color settings can be saved and reused
• Classify color plates in ChemSketch reports according to Structure Purity and Verification
  • Report 96-well plates results (non-virtual) as table or plate

Version 4.5 to 5.0

• Using the highly successful ACD/NMR Manager software as the basic platform, ACD/Combi NMR delivers automated data handling. The improvements in the 5.0 release of ACD/NMR Manager are all incorporated in Combi NMR 5.0.
• ACD/Combi NMR also contains batch H-NMR prediction capabilities. In this regard, the improvements to the ACD/HNMR 5.0 algorithm are reflected in Combi NMR prediction and verification.
• All quantitation reports can be exported as a PDF file.
• ACD/Combi NMR 5.0 has enhanced speed and reliability.

Version 3.5 to 4.5

• Quantitation mode to monitor reaction progress on a plate. You set ranges for the reference and peaks to be quantitated. In the process of Quantitation, the diagrams reflecting the change of integral values of defined regions against integral values of the reference signal are created. Processing can be applied to several regions at a time.
• Creating reports of Verification and Quantitation procedures in tabular, diagram, and multi-spectral forms. Multi-spectral report can be created both for any specified spectral region and for a Quantitation range that reflects the ratio between the reference signal and the selected range.
• Optional first-order multiplet checking during the structure verification procedure.
• Optional integrals checking during the structure verification procedure.
• "Set Solvent" command for informing the verification procedure about possible solvents signals in the spectra. This can be applied to the selected records or to the whole database.
• "Dark Regions" command for informing the verification procedure about the impurities and other superfluous signals in spectra. This can be applied to the selected records or to the whole database.
• "Edit Match Factor" command allowing you to set any match factor for spectra verified manually.