Peak deconvolution

Model an experimental spectrum with a sum of analytical peak functions: Gauss, Lorentz or Mixed (Gauss+Lorentz). Peak positions, intensities, widths and shapes (fraction of Lorentz function, in the case of the Mixed model) are adjusted during the iterative optimization procedure in order to fit the calculated summary curve to the points in the experimental spectrum.

Resolve components and extract pure component spectra from mixtures

An expert multivariate curve-resolving algorithm, SIMPLISMA (SIMPLe-to-use Interactive Self-modeling Mixture Analysis), is applied to a series of mixture spectra where component concentrations are varied, for example, as a result of a process evolving over time. Component spectra and relative concentrations can be extracted from the mixture without the need of standards or knowledge of the components involved.

The Coblentz IR database

Free for one year with Optical Workbook, the Coblentz IR Database contains over 9,500 IR spectra collected and reviewed by the Coblentz Society.

Find likely functional groups for an unknown infrared or Raman spectrum

Click a peak in an unknown IR or Raman spectrum to generate a list of functional groups; highlight a structural fragment to see where its band would be; or propose a structure and let the software verify the presence of the various structure fragments.

Capture spectra/structure correlations

• Import single-scan, multi-scans, and hyphenated spectral data from the foremost instrumental and software 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
• Open HPLC/UV and other hyphenated data with the ACD/Matrix feature, providing 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 and synchronize axes through multiple windows
• Customize spectrum colors, axis names, labels, and annotations; and 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
• Automate routine 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
• 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
• 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)
• Automatically collect mixed Absorbance, Transmittance, and %Transmittance spectra into a series with the same y-axis convention
• Obtain the mean spectrum for a spectral series with the Average Spectrum command
• Interactively suppress noise from your spectroscopic data with 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
• 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
• Attach chemical structures to your analytical spectra in order to better identify and interpret them
• Verify whether an attached chemical structure corresponds to the peaks in the spectrum, and vice versa
• Review a list of characteristic fragments possibly present in an unknown structure
• 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
• Generate a Table of Peaks automatically through the Auto or Peak by Peak picking modes
• Calculates peak areas, FWHH (full width at half-height), and asymmetry values where applicable
• Use the peak fit modeling capabilities to resolve overlapped spectral peaks as a sum of Gauss, Lorentz, Gauss+Lorentz, or asymmetric LogNormal functions
• Use SIMPLISMA to resolve and determine the pure component spectra of mixtures
• Obtain lists of functional groups that may appear in the spectrum with the infrared or Raman spectrum interpretation tools

• 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 fields 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
• Perform searches for the spectrum or its first derivative according to the Euclidean distance, or squared or absolute difference methods
• Standardize data input to your corporate databases by means of the Data Forms Manager
• Store user-designed forms in the local forms library