Robust Methods in Fewer Injections | What's New in ACD/Method Selection Suite

Version 2020

Data Import
- A new "Connect To" plug-in allows data import from Agilent™ OpenLab™
- Data import from Waters™ MassLynx™ version 4.2
- Upgraded data import from Thermo Scientific™ Xcalibur™
- Import additional information from Shimadzu® LabSolutions™ including component spectra, information about components and peaks, XIC curves, and peaks detected in SIM and MRM traces

3D Optimization

Determine robust and suitable method conditions by optimizing any 3 parameters at once
Chemically intelligent approach minimizes the number of experiments needed for multifactorial optimization by using chromatographic simulation
Visualize optimization results as 2D slices or as 3D maps of resolution and of user-defined suitability limits

3D map showing resolution as a function of temperature, time, and pH.

Mutual Constraints

Flag mutually incompatible conditions for gradient and buffer concentration (reversed-phase mode) or gradient and organic-solvent percent (mixed mode) by setting mutual constraints
Visualize areas where mutual constraints are violated on suitability-limits map

New Chromatographic Mode

Develop methods for supercritical-fluid chromatography and optimize back pressure

Technique Specific Features

AutoChrom contains spectral processing capabilities for a variety of spectroscopic techniques.

Processing and Analysis of LC/MS Data with AutoChrom
Manage Data from Multiple Instruments

Keep track of settings for each instrument by setting up instrument profiles
- Make profiles for single chromatogram data using the new Chrom Profile Manager—set and save chromatogram parameters for each profile
- New features for LC/UV/MS profiles
Processing and Analysis of NMR Data with AutoChrom
Data Analysis
- "TMS aware" analysis—only the smallest peak closest to 0 ppm is automatically identified as TMS if the proposed structure contains a Si-CH₃group
- Improved peak picking of small signals in overlapped regions of 2D spectra for more accurate data analysis
- Correctly identify NOESY peaks corresponding to negative NOE
Reporting
- Easily include the calculated chemical shifts for ¹⁹F, ³¹P, and other X nuclei in report
Ease of Use
- Delete 2D annotations and dark regions directly in the spectrum with a single click
- Higher integral maximum (>32,000) to accommodate the larger dynamic range in modern high field NMR instruments
- Flag critical correlations on the structure and related peak(s) for quick review
Mark and view the critical correlations on the structure and related peak(s).

Many other improvements have also been made to the software. Contact us below to learn more and to discuss updating your software installation.

Previous Software Versions

Version 2019
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.
- Processing and Analysis of LC/MS data with Method Selection Suite
  Data Analysis
  - Independent control of chromatograms in hyphenated (LC/MS) datasets
  - Greater flexibility in data analysis and annotation of MSn spectra through independent control of individual spectral panes (undock MSn spectra as individual panes)
  - 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
- 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
  - 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)
Version 2017 (as ACD/LC & GC Simulator, now retired)
Enhanced capabilities for handling biomolecules

Click to Expand
- 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
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:
Technique-Specific Processing & Analysis

MS/Chrom
- Select an area of a chromatogram for processing and analysis to ignore early and late eluting artifacts
Databasing
- Sequential reaction schemes (drawn in several lines in ChemSketch) may be combined to an overall scheme in a record (redundant reaction arrows in multi-line schemes are recognized and omitted)
- Sort values, specific to the root-level structure, in Table view mode
Visualization
- 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
Reporting
- Added the ability to reorder columns in the Table Options dialog box