SpecMan

Spectral Data Management and Analysis

(Spectral Data Management and Analysis)

Provides an interactive graphical analysis tool for scientists working with a variety of 1D and 2D spectroscopic data.
Imports a variety of formats (Bruker, Varian, JEOL, NMRPipe, NUTS, Felix, JCAMP, Galactic, Triad, NMR-Compass, etc.) of 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 SpecMan. 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.
Provides tools for tying the axes of 1D and 2D spectra to perform concurrent expansions and for overlaying 2D spectra.

Analysis of Multiple Spectra in Tied Mode

Extracts chemical shifts and other spectral parameters by using sophisticated peak picking procedures including grid-intelligence based peak picking to filter noise ridges, merge peaks and pick cross-peak multiplet centers. Enables peak editing with manual options to add, remove and merge peaks.

Grid-Intelligence Peak Picking Discriminates Noise from Real Peaks

NEW! 1D Peak Integration and 2D Peak Volume Computation with NOE distance calibration.
NEW! Imports predicted spectra for comparison and assignment of experimental data.
NEW! Enhanced Peak Annotation capabilities.
Enables overlay (with or without chemical shift offset) of spectra in different colors for comparison and analysis.

Overlay of HMBC on HMQC spectrum

Provides tools for importing structure files (mol, mdl and sdf) for manual spectral assignment.
Exports complete or expanded regions of spectra in native vendor formats, as well as gif, pdf and postscript formats for display and analysis in web browsers.
Prepares NMR-SAMS input data along with spectral correlation tables.
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 just two buttons.
Creates custom databases of spectra, structures, peak tables and assignment tables for browsing, searching and comparison with other data. Imports spectra, molecular structures and peak assignments from third-party spectral databases.

Display of a Custom Database.

Prepares input data along with spectral correlation tables for automated structure elucidation in NMR-SAMS.
Enables cursor-based measurement of coupling constants.

Molecule with Assignment Table

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

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Send Comments and Questions to sales@specres.com