ChemAnalytical Workbook™

General Features

• Handle all analytical data—chromatographic (LC/MS, GC/MS, HPLC), mass spectral, 1D and 2D NMR, optical (Raman, IR, UV/Vis), thermal, gravometric, XRPD, and more
• Process data with technique specific tools: peak detect/peak pick, smooth, correct baseline, integrate, calculate peak areas, etc.
  • Automate data processing if desired
• Assisted spectral analysis and interpretation
  • Attach chemical structures to chromatographic peaks to evaluate consistency through color-coded ‘MS Match’
  • Evaluate spectrum/structure consistency using quantitative NMR Match Factor values
  • Use included databases to help structure identification
  • Optical databases: ST Japan IR Demo Library, IRDEMO, IR Assigned Polymers, and Raman Assigned Amino Acids
  • Chromatographic methods database (1444 HPLC/UHPLC and 275 GC methods with structure assignments)
• Attach chemical structures and structure fragments to spectra and chromatograms
• Visualize series of spectral and chromatographic data
• Create comprehensive reports including annotations on chromatograms and spectra, method parameters, peak tables, formatted NMR multiplet reports, and more

Additional MS Tools

• Detect peaks and generate extracted ion chromatograms (XICs), total ion chromatograms (TICs), and total absorbance chromatograms (TACs)
• Automate extraction of relevant chromatograms from structure/formula/mass
• Automatic confirmation of mass/molecular formula
• Interpret mass spectra based on assigned mass or chemical structure

Additional Optical Tools

• Handle a variety of optical techniques including infrared spectroscopy (IR, NIR, FIR, MIR, UV-Vis), absorption, Raman, reflectance, fluorescence, phosphorescence, circular dichroism (CD), and spectroscopic ellipsometry
• Import data from Bruker, JASCO, PerkinElmer, Shimadzu, Thermo Scientific (Nicolet, Galactic), and more
• Advanced peak fitting for peak deconvolution—model an experimental spectrum with a sum of analytical peak functions: Gauss, Lorentz, or mixed (Gauss and Lorentz). Peak positions, intensities, widths, and shapes (fraction of Lorentz function, in the case of the mixed model) are adjusted during iterative optimization to fit the calculated summary curve to points in the experimental spectrum.

Other Techniques

• Handle a wide range of analytical data, including EELS (Electron Energy Loss Spectra), thermal analysis (DSC, DTA, TGA), DMA, calorimetry, titrimetric methods, voltametric methods, x-ray methods (powder diffraction, fluorescence, and photoelectron), ESR spectroscopy, and kinetics
• Perform various X- and Y-axis conversions and data manipulation manually or automatically