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Consequently, we were unable to duplicate their study and perform a detailed comparison of the results to identify augmented atoms unique to each of the sets.
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Exemplary atom types unique to Substance are shown in Fig. 8b.
Hydrogen is present in no less than 324 configurations of which 166 (51.2%) are singletons; exemplary atom types unique to Substance are shown in Fig. 8a.
The third and seventh most frequent (r = 1) atom environments unique to Substance are examples of modifications occurring during structure standardization that are due to tautomeric preference: the "[OH]C=N" pattern is modified to "O=C[NH]", and the "[NH] C=N" pattern to "N= C [NH]" (where '–:' indicates an aromatic single bond and '=:' indicates an aromatic double bond).
The NG materials also exhibit superior cycling stability (97.1% retention) and coulombic efficiency (99.2%) after 4000 cycles, due to the high content of nitrogen atoms, unique types of nitrogen and improved electronic conductivity.
Each atom, therefore, possesses a 'differentium' unique to itself, which serves to distinguish it from any other atom of the same type.
Fig. 8 Examples for atom types (r = 0) unique to PubChem Substance.
Fig. 12 Top-10 most frequent atom types (r = 0) unique to Substance and Compound, respectively.
Exemplars of atom types per noble gas unique to Substance are shown in Fig. 8c.
The differences between the PubChem Substance and Compound databases were examined, in part, by using examples of atom environments of increasing size unique to each repository.
Fig. 24 Atom environments with radius r = 3 unique to Compound.
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