What's New in ACD/Spectrus Processor

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Version 2017.1

Data Import/Export

  • Support of FASTA and HELM file formats for biomolecules
  • We continue to improve and support all major instrument vendor data formats. This version includes enhancements to the following:
    • Shimadzu LC-IT-TOF; Waters MassLynx MSE, Empower (and UNIFI); Samsung GC-MS data; Bruker Compass; Thermo Xcalibur; SCIEX Analyst and Triple TOF; JEOL K9; and netCDF
    • Full support of new Bruker TopSpin 4.0 and Avance Neo data format
    • Improved support for JEOL standard, JEOL NUS and benchtop (Magritek, Nanalysis) datasets
    • Ability to export spectra series data in ASCII format
    • Improved support for MSE/All Ions Fragmentation acquisition
Biotools now available for creating sequences using one or three letter codes
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Biotools now available for creating sequences using one or three letter codes

Enhanced capabilities for handling biomolecules

  • Support for standard one-letter and three-letter peptide sequence codes
  • Manage peptide and amino acid nomenclature
  • Easily switch between single and three letter notation, and full structure of amino acids
  • Assign amino acid resonances from single or three letter notation, with suggestions for your convenience

Technique-Specific Processing & Analysis

NMR

Search a 2D-HSQC spectrum of a mixture of pesticides in a database of 1D (1H and 13C) spectra of reference compounds
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Search a 2D-HSQC spectrum of a mixture of pesticides in a database of 1D (1H and 13C) spectra of reference compounds
  • Expansion of Mixture Analysis Tools—Use 2D spectra to identify, compare and characterize mixtures and mixture components more efficiently
    • Identify mixture components more easily by searching your 1D database
  • Calculate Pure Shift 1H NMR spectra to help assignments in overlapping, complex spectra Click to expand
  • Filter between strong, medium, and weak NOESY correlations
  • Improved Non Uniform Sampling (NUS) processing with optimization of NUS reconstruction algorithm
  • Calculate T1 and T1ρ (rho) for solid state NMR saturation recovery experiments
  • Interpret inverted 1,n ADEQUATE experiments
  • Detect solvent signals in HMBC in the presence of satellite peaks
    • New algorithm that uses 2D peaks to select right 1D signal for solvent
  • Retain user/existing assignments during autoassignment and verification
  • Option to have wider automatic multiplet range for quantitation
  • Hide NOE correlation within a CH2 group

MS/Chrom

  • Select an area of a chromatogram for processing and analysis to ignore early and late eluting artifacts Click to expand

Reporting

  • Disable/enable the assignment quality for a spectrum in standard report and templates
  • Add the Nucleus, Solvent, Frequency and number of nuclei as default to Header Information for NMR Click to expand
  • Added the ability to reorder columns in the Table Options dialog box
  • Added Hybridization and Heteroatom columns to the merged 13C table

Databasing

  • Improved NMR spectral search options—support for 'Approximate Mode' and 'Search Empty Regions'
  • Search for spectra with no peaks in a specified region
  • Intelligent replication of search results for NMR COSY and TOCSY spectra
  • Improved search for stereo-structures

Ease of Use

  • Retention of atom numbering when a structure is duplicated
  • Modify atom numbering in a duplicated structure
  • Display data from a user table into individual boxes in user-defined screen forms
  • Define the number of decimal places and the scientific format for numeric data in the 'Edit Column Settings' dialog box

Click to expandVersion 2015.2 to Version 2016.1

Click to expandView What's New in the previous version

Questions? We have answers.

Many additional enhancements are included for this product. Please contact us to learn more.

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