RIAssigner.compute
==================

.. py:module:: RIAssigner.compute


Submodules
----------

.. toctree::
   :maxdepth: 1

   /autoapi/RIAssigner/compute/ComputationMethod/index
   /autoapi/RIAssigner/compute/CubicSpline/index
   /autoapi/RIAssigner/compute/Kovats/index


Classes
-------

.. autoapisummary::

   RIAssigner.compute.ComputationMethod
   RIAssigner.compute.CubicSpline
   RIAssigner.compute.Kovats


Package Contents
----------------

.. py:class:: ComputationMethod

   Bases: :py:obj:`abc.ABC`


   Helper class that provides a standard way to create an ABC using
   inheritance.


   .. py:method:: compute(query: RIAssigner.data.Data, reference: RIAssigner.data.Data) -> List[RIAssigner.data.Data.RetentionIndexType]
      :abstractmethod:


      Abstract method for RI computation

      :param query: Dataset for which to compute the RI
      :type query: Data
      :param reference: Dataset with retention times & retention index for reference.
      :type reference: Data

      :returns: Computed retention indices
      :rtype: List[float]



   .. py:method:: _check_data_args(query: RIAssigner.data.Data, reference: RIAssigner.data.Data)

      Checks query and reference data for 'None'.

      :param query: Data for which to compute retention indices
      :type query: Data
      :param reference: Retention indexed reference data
      :type reference: Data



   .. py:method:: __eq__(o: object) -> bool


.. py:class:: CubicSpline

   Bases: :py:obj:`RIAssigner.compute.ComputationMethod.ComputationMethod`


   Helper class that provides a standard way to create an ABC using
   inheritance.


   .. py:method:: compute(query: RIAssigner.data.Data, reference: RIAssigner.data.Data) -> List[RIAssigner.data.Data.RetentionIndexType]

      Compute RI using cubic spline interpolation

      :param query: Data for which to compute the retention index
      :type query: Data
      :param reference: Reference data with retention time and index
      :type reference: Data

      :returns: Computed retention indices
      :rtype: List[Data.RetentionIndexType]



.. py:class:: Kovats

   Bases: :py:obj:`RIAssigner.compute.ComputationMethod.ComputationMethod`


   Class to compute the Kovats retention index.


   .. py:method:: compute(query: RIAssigner.data.Data.Data, reference: RIAssigner.data.Data.Data) -> List[RIAssigner.data.Data.Data.RetentionIndexType]

      Compute non-isothermal Kovats retention index.
      For details see https://webbook.nist.gov/chemistry/gc-ri/.

      :param query: Dataset for which to compute retention indices.
      :param reference: Reference dataset with retention times and retention indices

      :returns: **retention_indices** -- List of computed retention indices
      :rtype: List[Data.RetentionIndexType]



   .. py:method:: _compute_ri(target_rt: RIAssigner.data.Data.Data.RetentionTimeType, reference_rts: Iterable[RIAssigner.data.Data.Data.RetentionTimeType], reference_ris: Iterable[RIAssigner.data.Data.Data.RetentionTimeType], index: int) -> RIAssigner.data.Data.Data.RetentionIndexType

      Compute retention index for target retention time.

      :param target_rt: Retention time for which to compute the index
      :type target_rt: Data.RetentionTimeType
      :param reference_rts: Reference retention times
      :type reference_rts: Iterable[Data.RetentionTimeType]
      :param reference_ris: Reference retention indices
      :type reference_ris: Iterable[Data.RetentionTimeType]
      :param index: Current reference index
      :type index: int

      :returns: Computed retention index
      :rtype: Data.RetentionIndexType