A chemical system with simultaneous presence of several phases
is called a multiphase system [1].
In CurlySMILES [2], a multiphase system is represented in the
following format:
ConjCN1/ConjCN2/.../ConjCNp
Each phase is represented as a
conjunct CurlySMILES notation
(ConjCN ).
A multiphase notation representing
p phases includes
p-1 slash
characters to indicate separation of phase notations.
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The annotation dictionary key
mps has the purpose
of specifying a multiphase system. Its value is a string
in the format shown above. For example, the system
1-octanol/water is specified as follows:
mps=OCCCCCCCC/O
Using the versatile ConjCN format,
multiphase systems can be encoded for precise context targeting:
Cc1ccccc1{dsmps=\
C1CCCCC1|CC1CCCCC1|C1CCCCCCC1/CC[n+]1cn(C)cc1.CCOS(=O)(=O)[O-]}
This notation represents toluene
(Cc1ccccc1) distributed in the
binary system consisting of a cycloalkane (cyclohexane, or
methylcyclohexane, or cyclooctane) and the ionic liquid
1-ethyl-3-methylimidazolium ethylsulfate. (This system
has been studied with respect to the extraction of toluene
from cycloalkanes:
10.1016/j.fluid.2011.01.021).
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