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Fully Automated Structure Verification of Organic Compounds by Combining High Resolution Accurate MS with NMR Data Analysis

The calibrant region is determined automatically. The mass calibration function and its ideal polynomial degree are selected automatically using an information criterion to avoid over-fi tting. No manual recalibration is necessary. Novel isotope pattern validation procedure A statistical evaluation of isotopic distributions from all individual mass spectra in the elution time range of the target and adducts is done.

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Fully Automated Structure Verification of Organic Compounds by Combining High Resolution Accurate MS with NMR Data Analysis