Software for processing, interpreting, storing, retrieving, and reporting of data and spectra from multiple analytical techniques.
Create an analytical knowledgebase including spectra, chromatograms, and metadata from a variety of analytical techniques,
including NMR, MS, UV-Vis, IR, Raman, Chromatography, and more, with ACD/SpecManager. Use technique-specific modules for
analytical data processing, assimilating different types of chemical data from structure, spectra, and instrumental
parameters. Then store experimental results in a fully searchable database that simplifies access and stimulates
collaboration. View and further manipulate data from your own or commercially-available databases, create reports, and much
more with ACD/SpecManager.
Features
- Import data files from multiple analytical techniques and most vendor file formats
- Process data away from the instrument with technique-specific processing tools
- Create fully searchable databases of experimental spectra, chromatograms, and related data
- Automate routine processing tasks with macros
Benefits
- Visualize data in different ways to enhance understanding and interpretation
- Communicate results and make decisions more quickly
- Centralized repository to safeguard and leverage analytical knowledge
- Standardize treatment of data, and ensure proper data entry
- Chemical structure intelligence highlights the relationship between structure and analytical data
ACD/SpecManager consists of several technique-specific modules for NMR, MS, UV-IR, Chromatography, and other analytical
techniques such as XRPD, kinetics, and titrimetry. Use the modules independently within ACD/SpecManager, or in any
combination to achieve efficient analytical knowledge management.
While ACD/SpecManager allows databases of proprietary experimental data to be built, searched, and viewed, several
commercial databases for NMR, IR, Raman,
MS, and Chromatography are also available for use with ACD/SpecManager.
Additional Resources
Full List of Databasing Features Common to All ACD/SpecManager
Modules
- Browse through multiple database records in Table view or Tile view and sort by different columns
- Store and manage experimental spectra and chromatograms in the same database
- Attach chemical structures (organic, inorganic, organometallic, generic (Markush), isotopically labeled, and polymers) to spectra, chromatograms, and curves
- Link individual spectral or chromatographic peaks to their related NMR, Mass, and IR spectra
- Establish up to 16,000 fully searchable user-defined fields per record
- Find trends and correlations in the data with the Graph Tool, which lets you plot a set of database values that you are interested in
- Store and display images (BMP, JPEG, GIF, PNG) directly in the database screen form
- Protect the database from being viewed or modified with two available password restricted levels
- Apply electronic signatures to spectra and database records
- Hyperlinks to external pathnames, files, or URLs in any record user data fields:
- Include links to a text file, Microsoft Word document, or Excel spreadsheet containing notes, plots, assay results, or reaction conditions
- Create links to spectral or plot files from third-party programs
- Establish links to image files such as well plate or microscopy images
- Link to WAV and AVI files
- Insert links to other databases, e.g., an ACD/ChemFolder database
- Merge databases together using appropriate duplication options and data entry controls
- Calculate certain chemical properties directly from your ACD/SpecManager database
- Search databases by a variety of structural, spectral, and text-based parameters:
- Look for whole or partial analytical spectrum or curve regions
- Perform peak searches according to exact positions or ranges and with various associated peak characteristics such as full width, half height, intensity, and multiplicity
- Search multiple data fields simultaneously
- Query multiple databases at the same time
- Search by structure similarity (by the Tanimoto, Cosine, Dice, Hamming Distance, and Euclidean Distance algorithms), substructure, and Markush structure
- Find different relevant tautomeric forms for a structure or target specific stereoisomers
- Manipulate sets of search results as lists (merge, intersect, subtract, and 'subtract+duplicate' the two lists to restrict or expand search results)
- Manage high-throughput screening results
- Load crystallization conditions, spectra, well plate images, and structural and property information
- Directly support various microtitre results using 96- or 384-well plates
- Use the 'virtual' plate mode to browse through the entire database content
- Automate time-consuming and repetitive tasks:
- Use macros and other programming tools to help automatically import data and associate it with the appropriate spectrum, chromatogram, or curve
- Remap data fields from third-party file formats and values in user data fields
- Standardize data input with Database Forms Manager
- Create customizable reports including spectra, drawings, properties, tables, parameters, chemical structures, your company logo, and more. Copy them to Microsoft Word or save in Adobe format.
- Create report templates for one-click reporting
Supported Data Formats
