What's New in ACD/NMR Predictors

New Release: Version 2016.1

  • Improved calculation and display of 1H decoupled 15N, 19F or 31P spectra
  • Clearer visualization of calculated chemical shifts calculated by HOSE-code or Neural Net methods
  • Display of database reference for NNMR prediction

ACD/NMR Predictors also includes improvements to multi-technique processing and analysis capabilities.

Data Analysis

  • Improvements in mixture analysis workflows for 1D NMR spectra Click to expand
  • 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
    • Users can monitor relative concentrations of several isomers or rotamers while keeping total signal normalized to the required number of protons
  • "Autoscale Zoomed Region" for spectral similarity searches, which prevents oversized peaks outside the search region from obscuring the search results
  • Updated solvent, water and impurity detection Click to expand
  • 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  • The Verify macro command (applicable to 1H or 13C data) has been replaced by Verify1DNMR (1H, 13C, 19F, 31P and 15N) for 1D spectra, which ensures that results are identical between scripting and the graphical user interface (GUI)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

Data Import/Export

  • Integral ranges can now be read from vendor files (Bruker TopSpin and Agilent/Varian only)
  • Support for data formats from Magritek, Nanalysis, and Oxford Instruments
  • 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 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

Click to expandVersion 2012 to Version 2014