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    • ChemDraw Tools to Interpret Mass Spectra

    • ChemDraw contains several tools that assist with Mass Spec analysis. This article explains in detail those ChemDraw tools
    • Author: Jesse Gordon , Company: PerkinElmer Informatics
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  • ChemDraw contains several tools that assist with Mass Spec analysis. This article explains in detail the following ChemDraw tools:

    • Chemical Analysis calculations: Based on the natural isotope abundances of all elements, ChemDraw calculates molecular weights; element analysis; and m/z ratios.
    • Isotopic Abundance graph: Charts the most prevalent natural isotope molecular weights. This chart matches the whole-molecule fragment peaks of a Mass Spectrum.
    • Mass Fragmentation tool: Shows the fragment molecular weights as you select possible fragmentation points, for comparison to Mass Spectra fragment peaks.
    • Periodic Table tool: Shows the ratios of the natural isotopic abundance for each element's isotopes, and the natural atomic weight. This is ChemDraw's source for all other calculations, and is kept in a customizable data file.

    Chlorobenzene will be used as the example molecule in this article, comparing a published Mass Spec with the results of the above three tools. We will begin with the published .....

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