ACD/1D NMR Manager

What's New

NOTE: Please refer to What's New in ACD/1D NMR Processor as this product is included when purchasing ACD/1D NMR Manager.

Version 10.0 to 11.0

Processing, Analysis, and Interpretation (features also available in ACD/1D NMR Processor)

• Improved automated multiplet analysis
  • The algorithm used to automatically characterize coupling patterns and determine coupling constants has been improved
  • Better first-order multiplet recognition when significant roofing effects are observed
• Assignment quality preview (requires ACD/HNMR Predictor)
  • Uses NMR prediction to provide users with a real-time evaluation of assignment suitability
  • Individual atoms are colored green, yellow, or red when a user hovers over a multiplet
    • Green suggests a suitable match
    • Yellow suggests a potential match
    • Red suggests a poor match
  • Shows all possible atom assignments for any multiplet in the spectrum
• New verification diagnostics (requires ACD/HNMR Predictor)
  • Inconsistencies are now provided by the software when a structure verification does not pass:
    • Major inconsistencies occur when the software is unable to assign an atom to a multiplet during the verification routine
    • Minor inconsistencies occur when the software is not fully satisfied with an assignment and requires manual approval
    • These diagnostic messages provide the user with descriptive detail on why the verification was not successful
• View the Calculation Protocol (requires ACD/HNMR and/or CNMR Predictor)
  • Users can now view the NMR calculation protocol when a prediction or verification is run in the processing interface
  • This is a nice consulting tool that allows the users to evaluate how many (and what types) of chemical structures were used to generate the predicted chemical shift
• Solvent-specific structure verification (requires ACD/HNMR and/or CNMR Predictor)
  • Users can now choose from a list of solvents to perform structure verification
  • When a solvent is selected, all database records that are not in the selected solvent will be omitted from consideration
• New formatting options for multiplet reports
  • Users can now automatically format their multiplet reports in several different journal formats
  • Users can also create their own customized journal formats for publications not currently supported
• Improved integral labels
  • A new integral labeling layout has been adopted to avoid overlapping integral labels on a spectrum
• New manual offset procedure for spectra in a series
  • When spectra are collected in a series, users can now change the visible locations of each spectrum with a simple click-and-drag
• Automatic detection for some solvents
  • When entering peak picking or shortcut mode, the software will identify signals for TMS, DMSO, Water in DMSO, and Methanol and automatically create dark regions
• Lock integrals for multiplets
  • Users now have the option to lock the integrals after they create a multiplet, so new multiplets that are created will not change the integration of the spectrum
• Assignment of diastereotopic protons
  • When assigning multiplets to methylene protons, users will now have the option to assign protons separately or together, with the prime and double prime markers (', ")
• Label atoms in a chemical structure with assigned chemical shift values
  • Users can now choose to view the chemical shifts of assigned atoms on the chemical structure
• Structure menu was added to the main menu bar
  • To make it easier to find structure commands and functionality, a dedicated Structure menu was added on the menu bar
• Improved coloration options for spectra in a series
  • Three color schemas can now be applied to a spectral series
• Selectively show/hide spectra in a series
  • It is now possible to hide/show spectra from a series that are not immediately important through a check box
• Apply a macro equally across all selected files in the processor
  • Instead of a macro being applied to the active file only, you are now given a choice to apply a macro to all currently selected files in the processor window
• Easy access to recently viewed files
  • Displays a list of previously opened files
• Improved navigation
  • Where possible, dialog boxes were replaced to provide direct navigation and reduce the number of clicks required for a specific task
• Processor windows can now be re-ordered in full screen mode
  • Previously, multiplet windows could only be re-ordered in tile mode. Now, you can also change the ordering in full screen mode by dragging the tab of the appropriate window to its new position

Databasing

• View database search results in the Processor window
  • Reference spectrum is automatically shown and synchronized with respect to hit results for improved visual comparisons
  • Synchronized zooming functions
  • Spectral subtraction in the case of multi-component mixtures
• Easily export search results to an Excel spreadsheet
  • A "Push Data to Excel" command has been added that opens Microsoft Excel and pastes the data tables in a spreadsheet
• Color highlight search matches in database
  • Search terms within the database are highlighted in the search results for easy identification
• Easily remove specific analytical data types from the entire database
  • A "DeleteDocumentFromCurrentDB" macro command allows you to delete documents of a specified data type from the SpecDB record

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

Version 9.0 to 10.0

• Shortcut Mode
  • New workflow that allows you to manually prepare an NMR spectrum as quickly as possible.
• New and Improved J-Coupler Interface
  • Easily delete a defined multiplet from within the J-Coupler dialog box
  • Multiplet is automatically reanalyzed each time a peak is created or deleted
  • Multiplet type is updated if you manually update a J-value
  • Integration and peak peaking will be automatically performed (if necessary) if you define a multiplet range during manual multiplet definition
  • Changes to multiplets are saved automatically
  • New coupling patterns have been added (quintet, sextet, septet)
• Structure Exchange Tool
  • Modify attached chemical structures without losing existing assignments.
• Intelligent Bucketing
  • Analyze thousands of 1D NMR spectra at once.

Version 8.0 to 9.0

Databasing

• Store and display images (BMP, JPEG, GIF, PNG, etc.) directly in the database screen form.
• Update user data across multiple database records in batch mode.
• Derive calculated values according to custom data scripting.
• Link related techniques in a clear hierarchical system.

Processing (Features also available in ACD/1D NMR Processor)

• Extract any user data fields when importing raw data.
• Perform automatic phasing using only the zeroeth order parameter.
• Manually phase spectra with vertical or horizontal mouse movements.
• Copy and paste signal-to-noise values.

Analysis (Features also available in ACD/1D NMR Processor)

• Improved multiplet analysis and assignment:
  • Resolve overlapping multiplets during J-Coupler analysis.
  • Automatically or manually connect multiplets with the same coupling constants.
  • Create color-coded 2J, 3J, and long range correlation arrows on attached chemical structures.
  • Coupling guided manual assignments: the software guides manual assignment by comparing the J values for the chemical structure to the multiplet J values.
• Improved verification:
  • Verification reliability has been added to the verification results to account for peak overlap and hard to establish coupling patterns.
  • Highlight verification results for each atom on the attached structure. The quality of the match is represented in the familiar green, yellow, and red verification results.
  • Automatically compare manual assignments to automatic assignments in a side-by-side window.

Visualization

• Label spectra with color-coded multilayer annotations that can individually be toggled on and off.
• Display select information directly in the spectrum windowpane.

Version 7.0 to 8.0

Databasing

• Apply the improved Forms Manager to the database
  • Automatically use a specified input form when updating a given database
  • Set different forms to be used for different types of spectra stored
• Use the improved Screen Forms Manager which stores a chosen screen layout in the database
• Highlight important fields in on screen or database forms by changing the font style
  • Apply bold, italic, underline, or strikeout formatting and change the font size and color
• Enjoy enhanced display options and management for plate windows
  • Support high throughput data with 384-well plates
  • Manage and index plates with more ease with an improved set of dialog boxes
  • Show plate name, dimension, coloration scheme name, axes, gridlines, and hints in the plate window
  • Manipulate selected entries in a plate through a new set of commands
• Specify font and font style of your choice in the user notes
  • Define font style in bold, italic, small caps, super and subscript, and change the font size and color
  • Select alignment; left, right, and centered
  • Copy and paste formatted text from and to the user notes
  • Undo and redo formatting changes

Analysis

• Transfer of assignment between two 1D spectra
• Transfer the assignment of a 1D spectrum to a 2D experiment and vice versa
• Ignore dark regions during peak normalization
  • Ignore the influence of extraneous peaks (i.e., solvent peaks) when scaling the spectrum
• Adjust the threshold using the mouse-wheel for vertical scaling of a spectrum
• Set a user-defined threshold or impurity detection in automatic multiplet analysis
• Linked cursors for synchronized 1D and 2D spectra.
• Negative line broadening and large positive values
  • Enter both positive and negative values for Lorentzian-Gaussian function and negative values for line broadening
• Keep manual assignments when using the autoassignment procedure
• Use the same calculation method as used in the NMR predictors (¹H, ¹³C)
• Supports solvent synonyms
  • Enter as many solvent synonyms as desired and set one as the default to be used automatically in spectrum parameters, multiplet reports, etc.
• Use user-defined solvents when auto-referencing a spectrum
• Intelligent Bucketing (Metabonomics)
  • Eliminate ambiguous results which occur when a metabolite signal "wanders" from one bucket to another between spectra
• Export integrals from multiple spectra to a common file
• Zero all negative integrals automatically before statistical analysis (PCA and PLS)
• Export integrals in standard JCAMP format

Processing

• Display vendor-specific directory structure
• Preview spectrum before opening a file

Visualization

• Customize color highlighting of experimental vs. predicted values
• Add a plot legend to the 1D NMR quantitation graphs
• Apply autocoloring to series of spectra

Version 6.0 to 7.0

Advanced Tools

• Measure concentration changes with the Quantitation Tool, (Quanalyst)
  • Monitor a degrading sample over time
  • Compare quantitation between samples on a combinatorial plate
• Quantify ratios of components
  • Check isomer ratios in a mixture
  • Confirm the relative abundances within a copolymer
• Quantity handling
  • Produce a macro to use on a batch of spectra
  • Graph results and pass to ACD/Curve Manager for regression analysis
  • Obtain the correlation between almost ANY spectral properties

Visualization

• Plot spectra in Absolute Intensity Mode
  • Compare spectra by plotting on the same vertical scale
• Plot spectra in Normalized Mode
  • Display according to the highest peak in the spectrum
• Modify the Toolbar content options
  • Hide the uncommonly used buttons on the toolbar

Processing

• Open and manipulate arrayed experimental data
  • Process, analyze, and report all spectra in an array simultaneously
  • Treat as a group or manipulate individually
  • Show selected spectral properties in the Table of Spectra
• Associate spectra into a series
  • Treat individual spectra as an array by associating them

Databasing

• Use several databases simultaneously for a spectral prediction
  • Internal and/or user databases
• Customize the viewing options for spectra in the database
  • Choose view options such as vertical and horizontal zoom, peak labels, etc.
• Ignore the dark regions when searching a database
• Search a database by zoom region
• Search for a spectrum by similarity
  • Use Absolute Difference or Euclidean Distance
  • Sort the results by Hit Quality Index (HQI %)
• Search the database for a peak
  • Search using labeled peaks only
  • Use a looseness factor on peak shifts
• Search the database for a multiplet
  • Use coupling patterns
  • Use any range of J-coupling values
• Search the database using a mixture
  • Search by peak(s) in one or more selected regions when a mixture is suspected
• Advanced searching
  • Use the macro searching to find a solvent multiplet and annotate it automatically
  • A useful tool for overlapping multiplets or peaks

Additional Capabilities

• Improved accuracy of integration
  • Includes linear interpolation when integrating for accurate bucketing
  • Correct the baseline on a selected region only
  • Variable bucket sizes across a spectrum
  • Change the orientation of the integral labels to vertical for easier viewing
• Calculate the Signal-to-Noise ratio (S/N) using the ASTM method
  • Use any peak in the spectrum to calculate the S/N
  • Use the minimum S/N as a threshold for peak-picking
  • Automatically or manually select the noise region

Input/Output

• Create a multiplet report
  • Customize the reporting format for different Journals
• Import the receiver gain parameter from an NMR data file