ACD/SpecManager Enterprise

Full list of features

Analytical Processing

1D and 2D NMR
MS
UV-Vis, IR and Raman
Chromatography
Other Analytical Techniques

Databasing

  • 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.
  • 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, or 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

Searching and Reporting

  • 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 List B
    • Switch List A with List B
    • Merge, intersect, subtract, and 'subtract+duplicate' the two lists to restrict or expand search results