ACD/UV-IR Manager

Software for processing, interpretation, and storage of electronic, vibrational, or rotational transition spectroscopy.

Read about ACD/Optical Workbook—Part of the ACD/Spectrus Platform

With the release of our version 2012 software, ACD/UV-IR Manager has been discontinued. The functionality of our optical product line can now be found in ACD/Optical Workbook, along with the additional capabilities of the ACD/Spectrus platform.

Existing software users, review our Release Version 2012 Information or contact ACD/Labs to discuss migration plans. This product was retired in November 2012; as per our End-of-Life Policy, technical support will be provided until November 2014.

ACD/UV-IR Manager provides the capability to manipulate and manage optical spectra in a continuous range spanning the entire optical spectroscopy range from 1 cm-1 to 100,000 cm-1 (100 to 10,000,000 nm) encompassing the Ultraviolet, Visible, Near-, Middle-, Far-Infrared, and Raman techniques.

ACD/UV-IR Manager is designed to handle absorption, reflectance, fluorescence, and phosphorescence spectra, as well as other more specialized techniques like circular dichroism (CD) and spectroscopic ellipsometry. By offering an extensive tool set to treat all these different optical spectroscopy techniques within a single interface, ACD/UV-IR Manager provides a general solution for all your optical spectroscopy needs.

Features

  • Import, process, interpret, and store single-scan, multi-scans, and hyphenated spectral data from many different file formats
  • Attach chemical structures to analytical spectra, and assign peaks to chemical structural fragments; verify chemical structures with experimental spectra, or review a list of characteristic fragments possibly present in an unknown structure
  • Resolve the pure component spectra of mixtures with SIMPLISMA
  • Automate repetitious processing tasks with macro commands which can be applied to a spectral series as well as to a single spectrum
  • Create a fully searchable database of spectra and related information

Benefits

  • Uniformly process data for greater speed and consistency
  • Organize spectra and information from various techniques and easily find it again
  • Correlate information from other analytical techniques by linking related data in a clear hierarchical system
  • Confirm structure-to-spectrum correlations with infrared or Raman verification algorithms
  • Standardize and validate data with custom data entry forms

Resolve the number of components, and the pure component spectra for mixtures with a curve-resolving algorithm, SIMPLISMA (SIMPLe-to-use Interactive Self-modeling Mixture Analysis). SIMPLISMA is applied to a series of mixture spectra where component concentrations are varied, for example, as a result of a process evolving over time. The SIMPLISMA is highly interactive, allowing the user to keep control over the entire process to obtain the best result.

Capturing and sharing infrared and Raman spectroscopic knowledge is a serious challenge in most laboratories. ACD/UV-IR Managerís structurally aware algorithm and interface makes the correspondence between an infrared (or Raman) spectrum and a proposed structure explicit and easily available to others.

Find likely functional groups for an unknown infrared or Raman spectrum by clicking on a peak in an unknown IR or Raman spectrum to generate a list of functional groups that include the designated peak from the knowledge of characteristic group frequencies for over 1300 structural fragments (IR) and over 1100 structural fragments (Raman).

Simplify structure-to-spectrum assignment and annotation by assigning vibrational modes interactively within ACD/UV-IR Manager. With a single click, update the peak position, intensity, and full width half height (FWHH) of a band. Download a poster.

Verify structure-to-spectrum compatibility letting ACD/UV-IR Manager do routine verifications to identify problem spots requiring human intervention. Obtain a quick yes-no answer to whether a spectrum is compatible with a proposed structure according to the knowledge base, and vice versa. Download a poster.

Additional Resources

Full List of Processing Features

  • 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 1st, 2nd, 3rd, or 4th 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

Full List of Databasing Features

  • 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
  • Search by full spectrum search algorithms for XRPD and EELS data types
  • 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

Input/Output Formats

Vendor Data Format File Format Comments
ACD/Labs ACD/Labs *.spectrus, *.esp
Agilent Technologies HP 84552A *.wav
ChemStation † *.uv
ASCII single, dual and multicolumn *.txt; *.prn; *.csv; *.asc
Bruker OPUS *.*
DeltaNu *.spc
Dionex Chromeleon † "Connect to" ability available
Foss NIRSystems *.da
JASCO Corporation J-700 *.jws
JCAMP, JCAMP multispectra *.dx; *.jdx
LabControl *.uvd; *.irs
MATLAB DSO † *.mat †
Ocean Optics *.*
PerkinElmer Instruments *.sp
Shimadzu IR *.irs
Thermo Scientific Galactic *.spc
Mattson *.*
Nicolet OMNIC *.spa; *.spg
Varian Cary UV *.b*; *.d*
Waters Corporation † Empower and Empower 2 "Connect to" ability available
MassLynx *.inf
Millennium 32 "Connect to" ability available

† Diode Array Detector (DAD) support for hyphenated data.