ACD/SpecManager

What's New

Version 6.0 to 7.0

Data Mining and Database Searching Features

• Find trends and correlations in the database with the Graph Tool, which lets you graph different database data entries against one another.
  • Customize the graph window layout with the easy-to-use ACD/Form Editor.
  • Perform linear regressions with analysis of variance (ANOVA).

Graph of the Relationship of the Formula Weight (FW) Versus the Parachor, Boiling Point (BP), and Flash Point (FP) in an HNMR or Other ACD/Labs Database Click images to magnify

• Retrieve data more effectively with an expanded complex searches capabilities. You can now search multiple data fields simultaneously and use logical (AND, OR, NOT, AND NOT), comparison (exact, exists, include, =, <, ≤, ≥, >, ≠ ), and containment (in range, contains) operators to extract the knowledge wanted.
• Review the audit-trail log of complex searches through the Search History dialog box.
• Search an ACD/Labs database by a structure and its possible tautomeric forms. The program automatically detects whether a molecule may have another tautomeric form and lets you decide which form(s) to search for.
• Highlight the substructures being searched within the found structures. A different color can be selected for each consecutive substructure searches.

Color Highlight Substructure(s) that Were Searched in the Found Entries Click image to magnify

Database Display and Management Features

• Set the information display settings of the database spectrum windowpane to display detailed analysis information, such as peak areas, labeling, annotations, and more. Technique specific templates allow you to tailor the display to the information of interest to you. This includes rescaling or changing the units presented in the display window.
• Pre-populate records in ACD/SpecManager user databases from an SDfile. Ideal for cases where spectral and chromatographic information will be filled at later date.
• Compare databases, merge them, or find their common intersecting records. This advanced tool allows you to merger multiple databases and to remap their user data fields in the process. A merge-information log is maintained by the program so that you can track the success of the overall merging operation.
• Import and export SDfiles with more control than before. For example, you can now select which field gets imported and remap these to field names of your choice.
• Manage complex data such as series more easily through a document tree structure windowpane. The expandable and collapsible data branches let you focus on the information of interest while keeping a good overview of the whole data set.

General Display and Visualization Features

• Organize the spectrum-window display by docking common window elements to the sides, permitting an easy review of the spectrum parameters or user data information along-side of the spectrum.

UV-Vis Series with Docked Common Window Elements on the Sides Click image to magnify

• Hide unused buttons to reduce the interface complexity with the new Customizable toolbar.

General Features

• Obtain help for new users of SpecManager through the Getting Started dialog box. This help function can be turned off after sufficient familiarity is gained with the program.
• Set variables and perform ordinary mathematical operations (+, -, ×, ÷, ln, e^x) within the Macro commands in support of quantification tasks.

Because ACD/Labs software is highly integrated, new features in connected modules may also be relevant. In particular, you may want to review the What's New documents for ACD/NMR Manager, ACD/2D NMR Manager, ACD/MS Manager, ACD/UV-IR Manager, ACD/Curve Manager, ACD/ChemSketch and ACD/SpecManager.