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ACD/Spectrus Processor What's New

Versoin 2017.1

Data Import/Export

Instrument-dependent profiles available for LC/UV/MS data import

Data Analysist

NMR features

Edit Markush structures within the Structure Window

LC-MS features

Visualization

Improved Report

Database Search

Visualization

Ease of Use

Reporting

Software Update: Version 2015, Pack 2

General Features

  • Support for the Unicode Standard (text and characters from all major writing systems)
  • Improved support for export of spectral data and parameters into TXT and CSV files

Data Analysis

Non-Uniformed Sampling (NUS)—Process Bruker and Agilent NMR data
  • Non-Uniformed Sampling (NUS)—Process Bruker and Agilent NMR data
  • New iterative peak picking algorithm for chromatographic data processing offers the capability to set parameters for noise reduction
  • Add peak area from the XIC to the Table of Components for mass spectrometry data

Spectral Assignment and Visualization

Simulate 1H NMR spectra from multiplet reports to compare experimental and published data
  • Assign specific names to MSn scans extracted from LC/MS/MS data
  • Facilitate visual comparison of chromatographic data by aligning any number of chromatographic peaks from different instruments/time-points
  • Use advanced slice management for 2D display to streamline reporting
  • Quickly merge multiplets in 13C NMR spectra into a single multiplet with couplings
  • Simulate 1H NMR spectra from multiplet reports to compare experimental and published data
  • Obtain simulated 13C spectra as a Merged Stick Projection from 2D data
  • Synchronize the workflow of active tools (e.g., apply the action of phasing on the current spectrum to all other open 1D and 2D NMR spectra)
  • Looseness factor for NMR peak search in Spectrus DB is now nucleus-dependent—default values are 0.05 ppm for 1H -spectra, 1 ppm for 13C, and 5ppm for all other nuclei
  • Display complete assignment notations (e.g., ', '', ax, eq, etc.) in the H Atom# or H Label columns of the Spectral Data table
  • Select either HOSE Code or Neural Network algorithm for the 31P, 19F, and 15N NMR prediction calculations, as previously possible for 1H and 13C NMR spectra
  • Automatic storage of Varian/Agilent "text" and Bruker "title" files in User Notes
  • Display uncompleted correlations on structures to review a project for peaks which have only been partially assigned
  • Display nucleus information on 2D NMR spectra
  • Improvements to reporting templates
    • Display only the zoomed region of chromatograms when creating a report
    • Auto-Scale the vertical axis for NMR spectra
    • Advanced sorting options for NMR spectra tables in the report

Data Import/Export

  • Specific names are now imported for Xcalibur Analog Traces
  • Faster import for AB SCIEX Analyst (.wiff) and Shimadzu LC-MS (*.lcd) data
  • Select user data and spectrum parameters for export to MatLab/Eigenvector (.MAT)

Databasing and Knowledge Management

  • Improved data visualization
  • Global metadata searching across all levels in the database
    • Set up a template to view custom regions of spectra
    • Autofit column width in User Tables and Spectrum/Chromatogram Tables Screen and data input forms
    • New Default (One Record) screen form for visualization of records in the database
  • Improvements to search functionality
    • Implementation of calendar functionality for date queries
    • Global metadata searching across all levels in the database
  • Reporting improvements
    • Improved support of tabular data in standard MS Word reports

A number of general ease of use improvements have also been made. For specific questions about your installation please contact your local account manager or complete our request form.

View What's New in the previous version

Version 2014 to Version 2015

  • Improved structure viewing with 'fit to window' option
  • Ease of use improvements include the ability to lock/unlock panels and tables (change 'dock' status) in the interface

NMR Specific Improvements

  • Improved peak picking—e.g., automatically detect the satellites of DMSO
  • 1DNMR Mixture search has added to local and remote Spectrus databases enabling searches of specified regions of a spectrum against a database

MS Specific Improvements

  • Synchronized viewing of UV/MS data related to individual chromatographic peaks
  • MS mirrored spectrum option is stored by default

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