An impurity of a compound is indicated by including an
IM annoatation (see
miscellaneous interest annotations)
to the compound or material notation. The
IM annotation provides details with keys
a, c
or sfn,
specifying an impurity or
dopant.
The following example shows the encoding of
(R)-2-octanol containing
its (S)-isomer as an impurity. The latter is also
CurlySMILES-encoded, entered via key
c:
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CC{R}(O)CCCCCC{IMc=CC{S}(O)CCCCCC}
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(R)-2-octanol with impurities of
(S)-2-octanol
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Materials and
nanostructures with atomic impurities
are encoded in the same way with key c
or shorter with key a:
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[Si]{qd}{IMc=[P]}
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{*GaAs}{IMc=[Cu]}
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[Si]{qd}{IMa=P}
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{*GaAs}{IMa=Cu}
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phosphorus-doped silicon quantum dots
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copper-doped gallium arsenide
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If the dopant is composed and SFN-encodable, key
sfn is applied
inside the IM
annotation to specify the dopant. This is shown here for a highly
sinterable nanopowder (studied in
10.1016/j.ceramint.2008.01.027)
consisting of cerium dioxide
(CeO2)
nanoparticles doped with
diytterium trioxide
(Y2O3):
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{*CeO2}{np}{IMsfn=Y2O3}
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Y2O3-doped
CeO2 nanoparticles
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