SpecManPlus

Spectral Data Management and Analysis

(Spectral Data Management and Analysis - 1D, 2D, 3D & nD)

Provides an interactive graphical analysis tool for scientists working with a variety of spectroscopic data.
Imports a variety of formats (Bruker, Varian, JEOL, NMRPipe, NUTS, Felix, JCAMP, Galactic, Triad, NMR-Compass, etc.) of 1D, 2D, 3D and nD processed spectrum files for concurrent display and analysis in multiple views.
Enables the user to access 1D and 2D NMR data processing programs from within SpecManPlus. For info on 1D NMR data processing with IQ-NMR, click here. For info on 1D and 2D NMR data processing with NUTS, click here.
Extracts chemical shifts and other spectral parameters by using sophisticated peak picking procedures including grid-intelligence-based peak picking.
Provides tools for viewing 2D planes from 3D or nD spectra and enables tying and concurrent zooming of 2D and 3D spectra.
Annotates peaks with labels in the form of alphanumeric and Greek letters.
Provides tools for tying the axes of 1D, 2D and 3D spectra to perform concurrent expansions.
Allows for browsing and display of specific spectra and structures from database collections, and enables manual searching for spectral and structural similarity in databases (for example, Chemical Concepts' databases).

Automatic 2D & 3D Peak Picking with Peak Tables

Prepares input data for CONTRAST (automated assignment of peptides and proteins).
Prepares input data along with spectral correlation tables for NMR-SAMS (structure elucidation of small molecules).
Provides tools for manual and automated spectral assignment. Imports spectra, molecular structures and peak assignments from third-party spectral databases.
Exports complete or expanded regions of spectra in native vendor formats, as well as in gif, pdf and postscript formats for display and analysis in web browsers.
Advanced report generation tools allow the user to copy and paste spectra, structures, peak lists and assignment tables into word processing documents with the click of a few buttons.
Creates custom databases of spectra, structures, peaks tables and assignment tables for browsing, searching and comparison with other data.
Imports structure files (.mol, .mdl and .sdf) for performing manual assignments.

Extraction of spectral information required for automated 2D structure elucidation and spectral assignment of known and unknown chemical compounds.
Extraction of spectral information required for spectral assignment of proteins, DNA and other biomolecules.
Extraction of mass and retention times from HPLC-MS data to identify the component compounds in the mixture.

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