ACD/Curve Manager

Version 5.0 to 6.0

General Capabilities

• Import lipophilicity curves and associated data saved by Sirius software.

• Track previous processing steps through a full audit trail located in a protected curve history file.
• Automate repetitious tasks with Macro commands, which execute a series of processing steps with the click of a button. These macros can be easily created from the history file or macro template builder. Use the macro organizer to manage your multiple macros.
• Use batch-like mode to treat your entire curve collection with Group Macro and update it to the database.
• For spectral series, User Data can be viewed as a table with the columns formed by the data fields and the rows containing values associated with individual spectra. A drop-down menu on the table provides easy access to the main operations with the user-organized information.
• Improved Report page: 1) Custom user template reports and 2) Simple or Template report can be copied to ChemSketch, printed, or exported to PDF with a macro or the user interface.
• Attach and store Markush, polymer, and isotopic structures.
• Return to previously zoomed regions with Zoom history.
• Right-click the spectrum display as a shortcut to the Zoom command (traditional) or to open a context sensitive shortcut menu for the active processing mode.
• Avoid problems displaying very large or very small numbers on the X- or Y-axis by using an option to factor out the common order of magnitude as a multiple on the axis's margin, e.g., a data set with a range of 0.0001 to 0.0003 would become scaled as 1 to 3 with a factor of x 10^-3.
• Common display preferences to all modules were assembled into a single convenient dialog box.
• Independently display (or hide) labels, annotations, and assignments.
• Electronic signature capability with document integrity safeguards.

Curve Processing & Analysis

• Accept calibration/quantitative data from a series in the UV-IR module for advanced treatment.
• Use the Regression to calculate the curve parameters up to a 6^th order polynomial with the necessary statistics. Outliers can be excluded from the model. The calibration graph can be sent to a report via the Clipboard.

• Interactively transform a spectrum to its 1^st, 2^nd, 3^rd, and 4^th order derivative while observing the effects of parametric changes on the ensuing curve. You can also set the degree of smoothing applied to the derivative curve.
• Many new options are provided to manage the Spectrum User Data: 1) fields can be renamed, reordered, added, or deleted; 2) Data Forms Manager allows you to create customized dialog boxes (Data Forms) to facilitate User Data input; 3) User-designed forms are stored in the local forms library; and 4) User Data can be exported or imported to/from textual files.
• Export annotation and peak tables to text files through the interface or a macro.
• Delete unwanted curves in series with the Delete Spectrum command.
• Search for specific peaks in the Database window.
• Invert the derivative overlay relative to its normal orientation.