ACD/SpecManager

List of Features*

ACD/SpecManager consists of a set of data management modules, any combination of which integrate with the ACD/Spec DB database to provide the functionality required by your organization. Therefore, SpecManager's capabilities will depend on combination of modules purchased.

Available modules include:

• ACD/NMR Processor
• ACD/ChromProcessor
• ACD/Curve Processor
• ACD/MS Processor
• ACD/UV-IR Processor

Unify Analytical Data in One Database

The SpecDB Database Module of ACD/SpecManager provides a single point of convergence for analytical information and knowledge:

• Store and manage experimental spectra and chromatograms in the same database.
• Gather complementary experiments used to characterize a sample and its chemical composition and properties in the same database record (intra-record browsing).
• Link individual spectral or chromatographic peaks to their related NMR, Mass, and IR spectra so that results are organized, connected, and visible at a glance in a clear hierarchical system.
• Augment database records with intelligent and searchable chemical structure objects. Organic, inorganic, organometallic, generic (Markush), isotopically labeled, and polymeric structures are supported.
• New! Store and display images (BMP, JPEG, GIF, PNG) directly in the database screen form.
• Establish up to 16,000 fully searchable user-defined fields per record.
• Hyperlinks to external pathnames, files, or URLs in any record user data fields:
  • Include links to 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. to an ACD/ChemFolder database.
• Merge databases together using appropriate duplication options and data entry controls.

Structural Physicochemical Predictions and Systematic Nomenclature

You can calculate and update the following properties for chemical structures directly from your ACD/SpecManager database:

• Predict and update macroscopic properties of organic compounds to ACD/SpecManager user data fields (See Calculation of Liquid Properties):
  • Molar Refractivity
  • Molar Volume
  • Parachor
  • Index of refraction
  • Surface tension
  • Density
  • Dielectric Constant (for hydrocarbons)
  • Polarizability
• (Optional macroscopic properties) Predict and update properties to ACD/SpecManager user data fields, if the corresponding ACD/Labs packages are installed for:
  • LogP, BCF, and K_OC for neutral species
  • LogD, BCF, and K_OC for partially ionized species at a given pH
  • Solubility
  • pK_a
  • Boiling point
• (Optional nomenclature software) If an ACD/Labs nomenclature package is installed, you can generate systematic names and update the name to the SpecManager user data fields:
  • IUPAC and Index Name

Search ACD/SpecManager Databases in Various Ways

The usefulness of databases should be measured by the ease and versatility with which data can be retrieved:

• 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.
• Easily find text or numerical values in user data fields, structural or spectral parameters:
  • Search by empirical chemical formula. Allowed specific atom count, ranges, or exclusions can be specified to narrow or extend the search.
  • Search by specific formula weight or range.
• Find specific information by searching multiple data fields simultaneously. Use logical (AND, OR, NOT, AND NOT), comparison (exact, exists, include, =, <, , , >, ), and containment (in range, contains) operators to narrow your search.
  • Save complex search queries to apply the same search in other databases. The search query is expressed in plain command-line ready text.
• Query multiple databases at the same time.
• Easily find information on chemically similar compounds:
  • Search by molecular structure, substructure, and Markush structure
  • Find different relevant tautomeric forms for a structure or target specific stereoisomers.
  • Search by chemical formula or formula weight.
• View the query fragment within the retrieved structure after a substructure search:
  • Highlight up to eight found fragments.
  • Set different user defined colors for fragments.
  • Mark intersecting fragments with separate colors.
• Perform structure similarity searches by the Tanimoto, Cosine, Dice, Hamming Distance, and Euclidean Distance algorithms to find exact and related structure matches.
• Manipulate sets of search results as lists, corresponding to a subset of the database matching the search criteria. ACD/SpecManager permits set operations between an active list and a secondary list, labeled as List A and B, respectively. Available list commands are:
  • Save List A for later reuse.
  • Duplicate List A in B.
  • Switch List A with List B.
  • Merge, intersect, subtract, and 'subtract+duplicate' the two lists to restrict or expand search results.

Add ACD/SpecManager Reference Databases

• Compare to reference data: supplemental high-quality commercial databases can be obtained in ACD/SpecManager format for infrared, Raman, NMR, or chromatographic analytical data.
  • Spectral Reference Databases
  • Chromatographic Application Database
  • Chiral Separation Databases

Manage High-Throughput Screening Results

Simplify high-throughput or stability study data management with ACD/SpecManager:

• Load in one-step crystallization conditions, spectra, well plate images, structural, and property information. Manually or semi-automatically store and organize related information to the same sample record for each well plate.
• Directly support microtitre results of all sorts using 96- or 384-well plates. Use the 'virtual' plate mode to browse through the entire database content. In Virtual Plate mode, the database is automatically divided into series of 96-well plates that can be selected through tabs.
• Select and manipulate entries of interest using the convenient plate navigation interface.
• Customize plate window information and display style to suit your needs.
• Color each well plate according to selected property value thresholds to help better critical evaluations.

Simplify Tedious Data Management Tasks

Automate time-consuming and repetitious tasks:

• Use Macros and other programming tools to help automatically import data and associate it with the appropriate spectrum, chromatogram, or curve.
• Store thousands of spectra with the Group Macro command.
• Standardize database data fields by automatically remapping data field names from selected vendor file formats to your preferred field name convention. Furthermore, data field names can easily be remapped across the whole database, which makes it easy to make aliases that accommodate different conventions.
• Standardize user data values across an entire database list. For example, a logical user field with a value of "Yes" can be remapped "True". Similarly, a technique description field value such as "EI" could be expanded to "Electron Ionization", or "infrared" could be shortened to "IR", etc.
• Easily update spectrum, chemical structure, spectrum parameters, and user-defined data to the user-created database in a standardized fashion. The Database Forms Manager will allow you to quickly design an input dialog box, so that any time an entry is made to the database, certain database values are requested.
• Derive calculated user data fields values using the ACD/SpecManager custom data scripting.

Reduce time spent on verification and prevent needless demands on the spectroscopic experts' time by using spectroscopic software to predict the expected spectrum, verify, and automatically assign appropriate structural fragments to the spectra.*

• Compare an experimental spectra to the structure-predicted NMR** spectra in seconds*.
• Verify structure-spectra match automatically for NMR** and IR.
• Autoassign fragments to peaks for mass, NMR**, and infrared spectra.

*Requires corresponding technique specific ACD/UV-IR Manager, ACD/1D or 2D NMR Manager, or ACD/MS Manager modules.

**Additional ACD/Labs software needed for NMR autoassignment and verification.

Visualize Information And Mine Data From Different Perspectives

Let users take control of the information in a manner that suits their needs:

• Browse through multiple database records in Table view and sort by different columns to reveal hidden trends.
• Scan through the records in Tile view to highlight chemical structure information and selected names and properties.
• 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.
• Create custom display layouts in seconds to match your interest and information needs.

Compile Reports And Publications

• Create customizable reports including spectra, drawings, properties, tables, parameters, chemical structures, your company logo, and more. Copy-paste them into Microsoft Word or save in Adobe format.
• Edit and update spectra style, including the font, color, and other style elements for chemistry and spectral objects pasted into other applications such as Microsoft Word.
• Create your own template that extracts results from selected files, parameters, and techniques to produce one final report, at the click of a button.
• Draw chemical structures for your reports or obtain them from the ACD/ChemSketch Dictionary. Chemical structures from major chemical drawing packages can also be imported or pasted directly.

Security And Compliance

• Protect the database from being viewed or modified with two available password restricted levels.
• Facilitate data entry standardization with custom data entry templates, editable using a convenient forms manager.
• Apply electronic signatures to spectra and database records.
• Integrate ACD/SpecManager software with Waters® NuGenesis SDMS and Scientific Software's Cyberlab KES™.

Data Processing and Analyses

Since analytical data processing differs by technique, ACD/Labs offers six far-reaching modules covering molecular spectroscopy, chromatography, and other general analytical techniques. Please refer to the appropriate product pages for full discussions of the technique-specific processing offered by:

• ACD/1D NMR Manager
• ACD/NMR Workbook
• ACD/UV-IR Manager
• ACD/Curve Manager
• ACD/ChromManager
• ACD/MS Manager

Note that the size of a local ACD/SpecDB database cannot exceed 2 GB. For databases larger than 2 GB, please use ACD/SpecManager Enterprise.