What's New in ACD/Structure Elucidator Suite

New Release: Version 2016.1

Structure ELucidation Features

  • Errors preventing the Structure Elucidation process are now displayed in the spectral data tree, such as no MF (molecular formula), no peaks in data.  Improper phase inversion for multiplicity-edited HSQC is recognized and flagged.
  • What's New in ACD/Structure Elucidator Suite. New Release: Version 2016.1
  • Merged 1H, 13C, etc., spectra are now placed in the "NMR summary" section of spectral data tree.
  • During structure generation, the software immediately reports when any proposed structure(s) is generated rather than waiting until the procedure is completed
  • The list of proposed structure list from an elucidation can be saved to a user database.
  • The current structure list and/or user database can be used to generate structural fragments, and the result saved to another user database.

NMR Analysis

  • Advanced mixture analysis search tools for 1D NMR spectra Click to expand
  • 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 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  • The Verify macro command (applicable to 1H or 13C data) has been replaced by Verify1DNMR (1H, 13C, 19F, 31P and 15N) for 1D spectra, which ensures that results are identical between scripting and the graphical user interface (GUI)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

LC-MS Analysis

  • A consistent peak detection/integration algorithm for flat chromatograms and hyphenated (i.e., LC/MS, GC/MS, LC/DAD) data
  • New Subtract Baseline option—with a dedicated button displayed in Peak Picking mode
  • Retention times of peaks from all traces corresponding to the current component can be displayed in the Table of Components
  • New Peak Picking macro with additional parameters
  • Edits to names within Table of Components and Table of Peaks are synchronized—an edit in one location will be automatically updated everywhere else
  • Manual Peak Detection is synchronized across all chromatograms inside a data set
  • Merge single chromatograms into an existing LC/UV/MS project using drag-and-drop functionality
  • Peak areas are displayed and editable in extracted ion chromatogram (XIC)
  • Edit Markush structures within the Structure Window. Click to expand
  • Improved visualization of series
    • Choose to view peak areas for either selected, or all chromatograms in a series

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
  • Instrument-dependent profiles available for LC/UV/MS data import
  • Import tR Window values from *.sd files to Target Ions or Ion Presence lists
  • Import all relevant information for HPLC instrument and method setup (Sample Name, Operator ID, Injection Volume, and Instrument Name)
  • Import Injection Volume and Sample ID to Chromatogram Parameters
  • Import metadata from Bruker LC-MS sampleinfo.xml into Spectrum Parameters
  • Support of Thermo Scientific's Chromeleon 7 software via 'connect-to' functionality
  • Improved and simplified export of data from Dionex Chromeleon (Thermo Fisher Scientific) into ACD/Labs environment with the ACD/Labs Chromleon add-on
  • Improvements to Empower Add-on—all channels/results corresponding to the same injection are combined into a single LC/UV/MS dataset

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.
  • Define custom color schemes for report templates, including correlation arrow coloration
  • Edit the order of appearance of components in an LC-MS report
  • Create LC-MS reports using the Zoom Region around the mass value corresponding to the molecular ion in the Table of Components Click to expand
  • Option to report a component mass spectrum as a Raw Spectrum, if spectrum combining was not completed Click to expand

Databasing Click to expand


Click to expandVersion 2012 to Version 2014