ratio2conc/std ratio2conc/std

ratio2conc/std ratio2conc/std#

Description#

ratio2conc transform: convert isotopic ratios back to isotopologue concentrations.

Given a set of per-mil δ-value signatures and a total species concentration, reconstructs the individual isotopologue concentrations using:

\[[iso_i] = C_{tot} \cdot \prod_j \frac{a_j^{\epsilon_{ij}}}{1 + a_j}\]

where \(a_j = (1 + \delta_j/1000) \cdot R_{std,j}\) and \(\epsilon_{ij}\) is determined by a binary-tree assignment of isotopologues to δ-value signatures.

Supports arbitrary numbers of isotopologues, an optional mass-based unit correction, and ensemble (batch sampling) runs.

The forward saves the signature and total concentration to disk (chain/ratio2conc/) for use by the adjoint.

YAML arguments#

The following arguments are used to configure the plugin. pyCIF will return an exception at the initialization if mandatory arguments are not specified, or if any argument does not fit accepted values or type:

Optional arguments#

parameter : str, optional

Parameter name on which the transform works on

component : str, optional

Component name on which the transform works on

orig_parameter_plg : Plugin, optional

Plugin object on which the transform works on

orig_component_plg : Plugin, optional

Corresponding component object on which the transform works on

successor : str, optional

Name of the successor transform

precursor : str, optional

Name of the precursor transform

Requirements#

The current plugin requires the present plugins to run properly:

Requirement name

Requirement type

Explicit definition

Any valid

Default name

Default version

model

Model

False

True

None

None

YAML template#

Please find below a template for a YAML configuration:

 1transform:
 2  plugin:
 3    name: ratio2conc
 4    version: std
 5    type: transform
 6
 7  # Optional arguments
 8  parameter: XXXXX  # str
 9  component: XXXXX  # str
10  orig_parameter_plg: XXXXX  # Plugin
11  orig_component_plg: XXXXX  # Plugin
12  successor: XXXXX  # str
13  precursor: XXXXX  # str

See also

API reference (functions & code)