Enum: ThermodynamicEstimationMethodEnum

How a thermodynamic quantity was determined.

URI: chemrof:ThermodynamicEstimationMethodEnum

Permissible Values

Value	Meaning	Description
measured	None	Taken directly from experimental measurement
component_contribution	None	The component contribution method, which uses reactant contribution where mea...
reactant_contribution	None	Derived from measured formation energies of the reactants themselves
group_contribution	None	Derived by decomposing each reactant into functional groups and summing group...
quantum_chemical	None	Computed from first principles, for example by density functional theory
inferred	None	Inferred from related reactions by some other means

Slots

Name	Description
estimation_method	How the value was arrived at

Identifier and Mapping Information

Schema Source

• from schema: https://w3id.org/chemrof

LinkML Source

name: ThermodynamicEstimationMethodEnum
description: How a thermodynamic quantity was determined.
title: thermodynamic_estimation_method_enum
from_schema: https://w3id.org/chemrof
rank: 1000
permissible_values:
  measured:
    text: measured
    description: Taken directly from experimental measurement.
  component_contribution:
    text: component_contribution
    description: The component contribution method, which uses reactant contribution
      where measured data exist and group contribution elsewhere, projecting onto
      orthogonal subspaces so that estimates remain thermodynamically consistent around
      cycles.
    see_also:
    - https://doi.org/10.1371/journal.pcbi.1003098
  reactant_contribution:
    text: reactant_contribution
    description: Derived from measured formation energies of the reactants themselves.
  group_contribution:
    text: group_contribution
    description: Derived by decomposing each reactant into functional groups and summing
      group energies. Broad coverage, lower accuracy.
  quantum_chemical:
    text: quantum_chemical
    description: Computed from first principles, for example by density functional
      theory.
  inferred:
    text: inferred
    description: Inferred from related reactions by some other means.