Representation of molecules as sets of masses of complementary subgroups and contiguous complementary subgroups
First Claim
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1. A representation of a molecule as:
- a set of partitions of subgroups of exact mass which comprise said molecule,
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Abstract
This invention describes two embodiments of simple representations of molecular structures that are very useful for rapidly identifying unknown compounds from accurate mass fragmentation data generated on a mass spectrometer.
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12 Claims
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1. A representation of a molecule as:
a set of partitions of subgroups of exact mass which comprise said molecule, - View Dependent Claims (2, 3, 4)
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5. A representation of a molecule as:
sets of partitions of subgroups of exact mass which comprise said molecule and sums of exact masses of combinations of contiguous subgroups, - View Dependent Claims (6, 7, 8, 9, 10, 11, 12)
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