As of v2019 ACD/Spectrus is compiled in a 64-bit architecture allowing the software to take greater advantage of system resources.
Data Import
We continue to improve and support all major instrument vendor data formats. This version includes enhancements to the following:
- Improved support for processed data from Empower™ (Waters™), Chromeleon™ and Atlas™ (Thermo Scientific™) CDSs
- Import processed data from Chromeleon chromatography data systems (CDS) via a new add-on
- Improved support of Shimadzu data
- Read 'Extended Statistics' metadata for Waters MassLynx™
- Support for JEOL Delta™ DOSY data
- Improved support for MAGRITEK® data
- Support for Q.OneTec data
- Improved import/export options for JCAMP files
- Full support for 1D NOESY and ROESY datasets and improved import defaults for 2D NOESY and ROESY spectra
- Basic support for NOAH experiments
Method Optimization—Solvents
- Easily view the identities and proportions of all solvent constituents (i.e., acetonitrile, methanol, isopropyl alcohol) in mobile phase solvents S1, S2, and S3, now explicitly stated in the Table of Methods
- Choose between two optimization models—"Spline", or the newly added "Approximation" model—based on whether a given separation uses 3 or 2 basic solvents, respectively
- Perform two-dimensional optimization of Gradient (%B) and Solvent Ratio (i.e., optimize Gradient and Solvent Ratio simultaneously)
Ease of Use
- Import rider peaks from Thermo Scientific Chromeleon and Atlas platforms
Chromeleon
ACD/Spectrus
Technique-Specific Features
Method Selection Suite contains spectral processing capabilities for a variety of spectroscopic techniques.
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Processing and Analysis of LC/MS data with Method Selection Suite
Data Analysis
- Independent control of chromatograms in hyphenated (LC/MS) datasets
Select an individual chromatographic trace (TAC selected in this example), for review and analysis.
- Greater flexibility in data analysis and annotation of MSn spectra through independent control of individual spectral panes (undock MSn spectra as individual panes)
Undock individual MSn spectra for greater flexibility in visualization and analysis of MSn data.
- MSn component spectra are created automatically when a chemical structure is manually assigned to a component
- Automatically calculate relative retention times
Data Display
- Undock MSn spectral panes for flexible visualization and review
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Processing and Analysis of NMR data with Method Selection Suite
Data Analysis
- Streamline the analysis of mixtures by applying Targeted Profiling to 1D spectra of samples with known composition and variable concentrations of components
Targeted Profiling can be performed on regions with strong multiplet overlaps.
- Structure Aware Analysis now supports automatic peak picking in 13C spectra of compounds containing 31P, as well as 19F atoms
- Easily import and use corresponding *.spectrus files as 1D projections for your 2D spectra
- Display a larger dynamic range to accommodate newer instruments
- 'Known Structures Search' results from PubChem databases now display IUPAC names
Ease of Use
- More options for controlling the offsets for data series
- Choose to display/hide the axis label for 1D spectra
- Directly calculate the HSQC-DEPT from the structural window
- Accommodation of large datasets (limited only by the user's Windows OS version)