ACD/ChromManager
What's New
Improvements to LC/UV Processing:
- Several changes to improve the quality of LC/UV peak picking and baseline correction
- Define a minimal wavelength for processing
- Exclude the solvent front
- Virtual separation parameter
- Output calculated values, like peak quality, solvent similarity, and concentration (%), to the Table of Peaks, to help with further optimization of LC/UV processing
- Easier transfer of LC/UV data to ACD/Matrix, for fast and easy extraction of single-wavelength chromatograms
Enhancements to file import
- Support for Waters Empower 2 custom data fields
- Import Agilent *.CH files without launching Agilent ChemStation
- Improved parameter attachment macro
Advancements to Databases
- Add multiple chromatograms to the same database record
- Improved Chromatographic Smart Search
- ACD/Chromatography Applications Database increased in size; now contains over 8100 applications
Other Improvements
- Additional baseline correction
- Option to display area units per millisecond
- Export all fields in the Table of Structures to SDfiles
- Import user data from SDfiles
Download a PDF copy of the expanded details on What's New with ACD/ChromManager, or contact your Account Manager or Distributor.
New Processing Features:
- Automatic attachment of chemical structures from an SDfile to labeled chromatographic peaks
- Automatic attachment of chemical structures to chromatograms by sample name
LC/UV Processing:
- Peak picking for LC/UV (DAD, PDA) datafiles, not simply the Total Absorbance Chromatogram as in previous versions
- Retention time, peak height, and wavelength of the peak maximum in the UV-spectrum are added to the Table of Peaks
- UV-spectrum is retained
- Automatic baseline correction for LC/UV datafiles removes the spectrum of the solvent background
- Peak picking now available for Single UV-Trace(s), not simply the Total Absorbance Chromatogram
- Transfer peak information from one LC/UV dataset to another with Manual Peak Matching tool
Enhancements to file import:
- Method parameters may now be imported directly from 32-bit Agilent ChemStation files
- Import is now available for Waters Empower 2 files
- Includes direct import of LC/UV (PDA) files
- Direct import of HPLC parameters and gradient program(s) from Waters MassLynx LC/UV (PDA) files
- Direct import of HPLC parameters and gradient program(s) from Agilent ChemStation LC/UV (DAD) files
ACD/Chromatography Applications Database increased in size, and now contains 7349 applications.
New Processing and Analysis capabilities:
- New data fields may be added for further customization of the Table of
Structures:
- Add values such as Formula Weight, Formula, Melting point, etc. which
are automatically calculated from the chemical structure.
- Add user-defined data fields containing text or numerical values.
- Multiple layers of peak annotations can be used to keep track of notes
from different users, dates, components, or compound properties. Customize
the different layers of annotation layers by color, font, etc., and selectively
show the different layers.
- Key data fields associated with a record, such as its file name, or experimental
parameters, can be displayed directly in the windowpane for quick reference.
- New file import formats:
- Method parameters may now be imported directly from Agilent ChemStation,
reducing the amount of manual data entry.
- Agilent 32-bit *.ch (chromatograms), *.uv (diode array detector (DAD)),
and *.msd (mass spectrum) file formats can now be imported into ACD/ChromManager.
New Database features:
- Image files in a variety of formats (BMP, JPEG, GIF, PNG) can be displayed in the database window. For example, it is possible to display the image
of the particular well plate that corresponds to the spectra being displayed
on its side.
- User data values may be modified across a database list for easy batch-fashion
updates of entries in the database.
- Secondary properties (calculated, modeled) may now be calculated from
a set of primary (observed, measured) data by adding formulas and scripts
with mathematical, logical, and comparison operators to create new User
Data fields. Use this feature to flag records with null or incongruous data,
identify records meeting certain sets of criteria, and more.
- Plate navigation of the database is now supported for remote (SQL) databases.
The well plate navigation tool available in the standard ACD/ChromManager
database is now available for ACD/ChromManager Enterprise.
- Spectra that are related to a chromatogram may now be attached directly
to the chromatographic peak on a chromatogram. This is useful for indicating
the relationships between spectra and chromatograms in hyphenated or tandem
data, e.g. LC/MS, LC/DAD, TGA/IR, or MS/MS.
- The Tile and Table views of the database allow you to select which database
entries to display at once. Select records according to spectral, property,
structure, or other parameters visible in Table view.
The Applications Database included with ACD/ChromManager was updated with
new applications, and now contains over 7100 HPLC, GC, and CE separations.
ACD/ChromManager 8.0 includes a number of new features of critical importance, among them:
New features of ACD/ChromProcessor:
- Support of Photodiode Array Detection (PDA, DAD) records associated with chromatography data.
- Import of irregularly-spaced data to complement previously available import of data collected at regular intervals. Now, ACD/ChromProcessor facilitates quantitation, display, and reporting of both data types.
- Enhanced data visualization and interpretation that allows users to:
- Display their data as a Contour Map, Dual Plots, Map and Plots, and Aligned Plots.
- Compare multiple curves (either spectral or chromatographic) overlaid in the same plot to:
- Visually assess peak purity by spectral similarity.
- Estimate analyzability by spectral difference.
- Find the most informative and selective wavelengths.
- Additional convenience features, for example, expanded Detector dialog box to record more detector parameters.
- ACD/ChromProcessor now includes ACD/Column Selector, an easy-to-use tool that:
- Helps choose either similar or orthogonal columns to find a proper column replacement, or to target different selectivity.
- Contains data on 153 popular columns.
- Predicts column behavior based on a knowledge base of over 3000 experiments.
New features and capabilities in Databasing include:
- Chiral applications databases, ChirBase™, ChirBase/GC™, and ChirBase/CE™, are now available in ACD/ChromManager format.
- Added customization of the database screen view.
- Better support of Plates View includes:
- Ability to customize the way a plate is displayed by specifying a plate name and the dimensions, color scheme, axes, gridlines, and associated information. Colors of the wells can be assigned based on associated values.
- Well Indexing and the ability to manipulate lists while searching through the plate data.
- Full support of the 384-well plates.
- Improved data entry capabilities through enhancements to Database Forms. In ACD/ChromManager 8.0, a separate database form can be assigned to a different type of entered data, and each time a chromatogram is updated to the database, a corresponding form is opened to ensure unified data input.
Numerous convenience features were added, as usual, to enhance the usability of the software, among those:
- "Quick close" button on the toolbar.
- Ability to preview a chromatogram and a spectrum before performing import, export, open, or save operations.
- Ability to add different information (User Data) to each record, spectrum, or chromatogram, and an individual structure.
ACD/Chromatography Applications Database is once again expanded to include over 5300 HPLC, GC, and CE records.
We are continuously updating and refining our chromatography software according to information received from our key scientific advisors, collaborators, and users across all disciplines. ACD/ChromManager v.7.0 contains the following new features:
- Import Dionex Chromeleon 6 and PerkinElmer TotalChrom 6 file formats.
- Name structures attached to peaks, generate names from structures, assign identifiers to peaks or structures, and then transfer these identifiers to other chromatograms to unify the processing of a series.
- Work fast and efficiently with:
- Customizable toolbars;
- Structure and substructure searches in selected computer directories;
- Direct storing and editing of experimental data in a database; and
- Choice of chemical properties calculated in ACD/ChemSketch.
ACD/Chromatography Applications Database v.7.0 now contains 4,810 records in total, including new chiral and capillary electrophoresis separations. The Database is continuously growing-see our web site for details (http://www.acdlabs.com/products/chrom_lab/chrom_manager/appl_db.html).
ACD/ChromManager includes a number of enhanced features that bring data handling and integration to a new level:
- ACD/ChromManager is integrated with ACD/SpecManager, resulting in deeper integration between all ACD analytical data management software. You can store all chromatographic and spectral data (MS, NMR, IR, UV-Vis, etc) together in one database and view/retrieve data within one interface.
- ACD/ChromManager features more profound integration with ACD/LC Simulator (available for ACD/Method Development Suite users):
- Additional data can be imported into custom (generic) modes of ACD/LC Simulator in order to obtain optimum separation by experimentally varying chromatographic conditions.
- Prediction Equation from ACD/LC Simulator can be transferred to ACD/ChromManager and stored together with the experimental chromatogram, making prediction of retention times for new compounds faster and easier.
- All chromatograms from ACD/Chromatography Applications Database, that have enough information for ACD/LC Simulator to calculate quality prediction equations, now contain a pre-calculated prediction equation to speed up the method development process.
- Experimental chromatography data can be transferred to user databases of ACD/LogP DB extracting logP/logD values from the retention times. This experimental data can further be used for system training, resulting in more accurate logP/logD predictions for the related compounds.
- Similarity Search is implemented. This new option complements substructure search and allows you to retrieve suitable separation conditions for the compounds structurally related to yours.
- Chromatographic Smart Search is implemented. Retention time for any new compound can be estimated directly in the Application Databases based on the similarity search results and the prediction equations stored with the chromatographic applications. Now separation scientists doing method development and structure elucidation can instantly choose the best chromatograms available at their Application Databases. Available only for ACD/Method Development Suite users.
- Software interface is enhanced, now including:
- Table of Structures with chemical structures and selected peak data instead of peak numbers and retention times. Table of Structures can be added to reports.
- User Data Management option is added to the Processor Window.
- Undo/Redo command for Zoom is implemented.
- Users can now assign, store, and search Markush structures.
By itself, the chromatographic processing module of ACD/SpecManager is referred to as ACD/ChromProcessor. With the SpecDB module added, it is referred to as ACD/ChromManager. For modifications to the Database Window of ChromManager, please refer to the SpecDB section.
- Enhanced support for NetCDF (ANDI) format.
- Able to import Agilent ChemStation GC files.
- Improved peak picking algorithm.
- The header of Waters Millennium32 files can be read in.
- Full integration with ACD/ChemSketch 5.0, including the ability to write in PDF format.
- New button added, for easy access and data transfer to LC Simulator.
- Able to receive TIC directly from MS Manager.
- (for ChromManager only) Databases can now be examined with the Multiple Record View feature. The displayed data fields, the font, and the zoom level can be chosen after right-clicking to access the pop-up menu.
- Create a History file with a log of all the information regarding the chromatogram's processing.
- Implementation of Macro feature for all main functions including Structure Assignment
- Predefined Templates for fast and easy Macro creation.
- Converting of chromatogram processing History into a Macro
- Macro Editor for user defined Macro development
- Implementation of Group Macro for consecutive treatment of different files (chromatograms).
- New look of dialog for Report creation.
- Transfer of colored chromatograms into Multiple Report and creation of Multiple Report Colors Table.
- Addition of Clear Assignments function which removes peak names and relations between peaks and structures.
- Viewing of Gradient Curve taken from HPLC parameters, and the ability to copy it to the Report Editor.
- A new Peak Table with the additional ability to sort and change column positions, user control of decimal places, etc...
- New Annotation Table with the additional option of sorting and changing column position, etc...
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