What's New in ACD/NMR Workbook Suite

New Release: Version 2016.1

Mixture Analysis Tools

  • Advanced mixture analysis search tools for 1D NMR spectra Click to expand
  • Improvements in mixture analysis workflows for 1D NMR spectra Click to expand

Data Analysis

  • Reference Deconvolution—use experimental peak shape to determine proper parameters for peak-fitting.
  • "Staggering" integration—Define an integral range on spectrum, then define sub-ranges within original range Click to expand
  • "Autoscale Zoomed Region" for spectral similarity searches, which prevents oversized peaks outside the search region from obscuring the search results
  • Improvements to DOSY analysis: Click to expand
  • Updated solvent, water and impurity detection Click to expand
  • Clearer visualization of calculated chemical shifts calculated by HOSE-code or Neural Net methods
  • Option to detect solvent signals in multiplet detection options
  • Improved calculation algorithms for the automated threshold detection of phase-sensitive 2D spectra
  • Separation of overlapped multiplets in 1H 1D NMR spectrum when all components are clearly separated in HSQC
  • The decimal places for chemical shift and coupling constant in the table of multiplets are now remembered separately for 1H, 13C, 19F, 31P and 15N nuclei
  • The Verify macro command (applicable to 1H or 13C data)  has been replaced by Verify1DNMR (1H, 13C, 19F, 31P and 15N) for 1D spectra, which ensures that results are identical between scripting and the graphical user interface (GUI)
  • Reverse the order of spectra in a series
  • Display multiplets in the Table of Spectral Data using the chemical shift range instead of just standard multiplet format
  • Ignore dark regions in database/query spectra for Sum and difference curves
  • Custom coloring of correlation arrows for different 2D NMR experiments
  • Improved calculation and display of 1H decoupled 15N, 19F or 31P spectra Click to expand
  • Assignment from NMR projects can be updated in C+H and XNMR user databases simultaneously

Data Import/Export

  • Integral ranges can now be read from vendor files (Bruker TopSpin and Agilent/Varian only)
  • Support for the benchtop Oxford Instruments data format
  • Support for ThermoFisher picoSpin 1D format—import single spectra and collecting in series, taking date stamp into account.
  • Forward Linear Prediction for raw TOPSPIN 2D data is automatically applied—This doubles the number of data points to make these files appear more as they would when processed in TopSpin
  • Data initialization and settings for phase-sensitive HMBC are handled and remembered properly, with F2=Magnitude, F1=Phase.
  • Export assigned NMR spectral and project data to an SDfile, including structure and assigned chemical shifts in multiple formats

Reporting

  • Interactive zoom for insets in 2D spectra reports (previously only for 1D data)
  • Additional control options for tuning the 1D-curve appearance in visualization and reporting of 2D NMR spectra Click to expand
  • Export and report only the assigned shifts in Spectral Data Table, if desired.
  • Load Multiplet Report Journal Templates from a user defined folder
  • Control the level of detail in the multiplet report, showing the detailed coupling pattern either for all multiplets, or only those with explicitly defined coupling patterns.
  • Custom correlation arrow coloration legend in the reporting template

Databasing

Visualization

  • View error bars on graph plots Click to expand
  • The selected spectrum table remains selected when navigating between spectra and/or records.
  • Display all spectra and chromatograms from a record in overlay mode Click to expand
  • Display spectra and chromatogram chemical structures in Tile mode using custom or default screen forms.
  • Pictures from tables and documents in linked records can be displayed using Object Linking and Embedding (OLE) control.

Ease of Use

  • Export chemical structures to Percepta Click to expand
  • Notes from the record root level can remain displayed while selecting different structures Click to expand
  • Options to Expand record tree by levels, and show spectra names in record tree control context menu

Reporting

  • Create templated reports for either the selected record component, or the whole database record
  • New template objects and options for reporting data of record root, Spectrus project (NMR and LC/MS/Metabolites), sample and parent components of a record

Screen Form Editor

  • Scrollbars added for large form-editing windows
  • Define controls for record root, Spectrus project, and sample components in popup form controls Click to expand
  • Manage record tree nodes by embedding scripts into screen forms Click to expand
  • Utilize *MOLECULE control within popup forms, with a variety of context-based options Click to expand

New Features for Other Techniques

ACD/NMR Workbook Suite includes multi-technique processing and analysis capabilities; the latest version also includes new features for other techniques such as LC-MS. Click to expand


Click to expandSoftware Update: Version 2015, Pack 2

Click to expandView What's New in the previous version