ACD/UV-IR Manager

Spectrum Processing and Analysis

ACD/UV-IR Manager offers a wide range of features that enable you to extract knowledge from your raw spectra and to communicate this knowledge efficiently.

ACD/UV-IR Manager includes ACD/UV-IR Processor and the ACD/ChemSketch structure drawing and report editor module.

General capabilities

• Import single-scan, multi-scans, and hyphenated spectral data from the foremost instrumental and software formats (see Input/Output page for details).
• Read data from single-, dual-, or multi-column ASCII files with an ASCII import wizard.
• Export spectra into ASCII, JCAMP, Matlab DSO, or Themo Galactic (SPC) formats.
• Expand the list of supported import/export formats with your own custom external converters (DOS executable (*.exe) or ACD/ChemBasic programs (*.bas)).
• Load spectral data directly from an external application interface such as Waters® Empower™ or Dionex Chromeleon® software (Note: requires ACD/ChromProcessor module).
• Open HPLC/UV and other hyphenated data within the ACD/Matrix interface. It provides an easily customizable contour map and various associated 2D plots (integral, projection, slices, etc.) for comprehensive visualization.
• Organize and compare multiple spectra in Tile, Full, or Overlay (series) modes; customize series display offsets for improved interpretation clarity; add or replace spectra; and synchronize axes through multiple windows. A display offset may be set in absolute or relative (percent) units to facilitate work with series with different y-axis units.
• Customize spectrum colors, axis names, labels, and annotations, specify x-axis orientation.
• Create customized data entry dialog boxes with Data Forms Manager to facilitate data input. Store user-designed forms in the local forms library.
• Define up to 16,000 fully searchable user fields per spectral record. Data can be entered interactively, imported, or generated automatically by the software through a variety of ways.
• Automatically save all the processing and analysis history (audit trail) with the full interpretation details for your spectrum and series in the ACD/Labs universal *.esp file format.
• Automate repetitious processing tasks with macro commands, which can be saved and applied at a later date to a spectral series as well as to a single spectrum.
• Quickly create macros through the history file macro-creation or template tools.
• Easily organize your macro library with the Macro Organizer.
• Manipulate sizeable collections of files using the batch-like capabilities of the Group Macro interface.
• Create professional high-quality reports in PDF or ACD/ChemSketch formats, and more.

Spectrum processing

• Convert spectral absorption y-axis units to Absorbance, Transmittance, % Transmittance, Molar Absorptivity, Logarithmic Absorbance, and Logarithmic Molar Absorptivity; convert spectral reflectance units to Reflectance, % Reflectance, Log(1/R) or Kubelka-Munk (for reflectance spectra).
• Optionally view spectra in your preferred y-axis convention, superseding the original file convention: Absorbance, Transmittance, or %Transmittance.
• Automatically collect mixed Absorbance, Transmittance, and %Transmittance spectra into a single series with the same y-axis convention, without requiring prior manual conversions to a common unit type.
• Save time with series treatment by performing multispectra group manipulations: cut-off, transform, baseline correct, smooth, shift, convert, obtain derivatives, and interpolate entire series in one step; and move, delete, add, or copy spectrum in a series.
• Obtain the mean spectrum for a spectral series with the Average Spectrum command.
• Baseline correct a spectrum or spectral series automatically or interactively.
• Interactively suppress noise from your spectroscopic data with a flexible FFT or Savitsky-Golay smoothing algorithms.
• Perform simple scalar arithmetic operations with respect to a spectrum or series.
• Subtract a scaled spectrum from another spectrum or series; automatically subtract a component signal from a mixture spectrum.
• Cut off a selected part of a spectrum or series.
• Interactively convert a spectrum or series into its 1^st, 2^nd, 3^rd, or 4^th order derivatives.
• Perform ATR (attenuated total reflectance) correction to remove the effect of varied penetration depth.
• Deresolve a spectrum or enhance its resolution.
• Interpolate an entire spectrum or series of spectra to another custom x-grid.

Spectrum analysis

• Attach chemical structures to your analytical spectra in order to better identify and interpret them. Find data files through organic, polymeric, inorganic, organometallic, and generic Markush structure searches.
• Verify whether an attached chemical structure corresponds to the peaks in the spectrum, and vice versa; or review a list of characteristic fragments possibly present in an unknown structure. The verification tool is based on an original technology from ACD/Labs using internal knowledge bases of mid-IR range characteristic group frequencies for over one thousand fragments for both IR and Raman techniques that combine information that was carefully collected from many sources, and then refined by testing with quality experimental spectra databases. The database contents can be browsed and searched, and can also serve as an effective reference information source.
• Link data from related techniques in a clear hierarchical system; active spectral data can be linked directly to a single data point or peak within a chromatogram, analytical curve, or another spectrum.
• Study a spectral feature in minute details by interactively zooming in on any area of the spectrum or series; spectral searches are automatically restricted to the x-axis region delimited by the area zoomed in.
• Lock to a desired default display range by specifying either minimum or maximum edges, or regions along the x- or y-axes.
• Switch between spectral units (cm^-1, nanometers, micrometers, or points) at the click of a button.
• Track the x- and y-axis cursor with the position boxes to get a spectral feature's location; to assist in peak picking, the program spontaneously goes to the nearest band maximum and highlights its value when in Peak Picking mode.
• Generate a Table of Peaks automatically through the Auto or Peak-by-Peak picking modes; the software calculates peak areas, FWHH (full width at half-height), and asymmetry values where applicable.
• Calculate up to the 4^th order derivative of a spectrum; the derivative spectrum will be overlaid on the original spectrum.
• Use the peak fit modeling capabilities to resolve overlapped spectral peaks as a sum of Gauss, Lorentz, Gauss+Lorentz, or asymmetric LogNormal functions.
• Capture spectral interpretations from the analysts more fully through the use of multiple annotation layers; annotate peaks or spectral regions with descriptive notes.
• Interactively assign peaks to chemical structural fragments and autogenerate a table of assignments.
• Perform color analysis of spectra in the visible light region to calculate color parameters; predict sample color and mark it as a point on the CIE diagram (International Commission on Illumination).
• Perform a quantitative analysis for a series of spectra: obtain a calibration line by plotting the spectral responses vs. a variable parameter such as concentration; this analysis provides a comprehensive set of statistics; this calibration can be then saved and used for prediction or copied to the ACD/Curve Processor for advanced treatment and polynomial regression analysis.
• SIMPLISMA (SIMPLe-to-use Interactive Self-modeling Mixture Analysis) is an up-to-date chemometrics technique for the curve resolution problem. The algorithm is applied to a series of mixture spectra where component concentrations are varied (e.g., as a result of a process evolving in time). It allows a scientist to reconstruct spectral shapes of pure mixture components and their relative concentrations without requiring any additional information. The number of mixture components is also obtained as a result of the analysis. The main advantage of SIMPLISMA is its high interactivity which allows the user to keep control over the entire process obtaining the best result.

Infrared and Raman spectrum interpretation

• Use an infrared and Raman correlation knowledge base to interactively assign and characterize spectral bands.
• Find characteristic vibrational modes for over 1000 structural group fragments modes for infrared and Raman, respectively.
• Obtain lists of functional groups that may appear in the spectrum with the infrared or Raman spectrum interpretation tools.
• Confirm structure-to-spectrum correspondences with the infrared or Raman verification algorithms; obtain detailed match analysis between anticipated vibrational modes for an attached chemical structure and the observed features in the spectrum, and vice versa; interactively highlight corresponding structure fragments and band regions.

Database Management

Click here to get more details on the Data Management System. We summarize the features below:

• Update the database with the experimental spectra along with their chemical structures, analysis results (table of peaks, annotation) required by the user. Replace user data field systematically across an entire database list.
• Select database records interactively in Tile or Table view.
• Populate user databases with thousands of spectra in one step with the Group Macro batch processing tool.
• Search by full spectrum or spectral region(s), peaks, spectral parameters, chemical structure and substructure, formula, molecular weight, and user data text.
• Merge spectral search results to a new database automatically, and save the result to a specified location. Easily clear results of previous searches as you do not need them any more.
• Perform searches for the spectrum or its first derivative according to the Euclidean distance, or squared or absolute difference methods; the search hits will be ranked by HQI (Hit Quality Index).
• Standardize data input to your corporate databases by means of the Data Forms Manager; s tore user-designed forms in the local forms library.
• Manage remote databases through local or global networks with ACD/SpecManager Enterprise client-server system. Flag records with null or incongruous data and identify those that meet desirable criteria.
• Support high throughput analysis through various pre-processing, macro automation, and well-plate navigation interface.