RIAssigner.compute

Submodules

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

Classes

ComputationMethod	Helper class that provides a standard way to create an ABC using
CubicSpline	Helper class that provides a standard way to create an ABC using
Kovats	Class to compute the Kovats retention index.

Package Contents

class RIAssigner.compute.ComputationMethod

Bases: abc.ABC

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

abstractmethod compute(query: RIAssigner.data.Data, reference: RIAssigner.data.Data) → List[RIAssigner.data.Data.RetentionIndexType]

Abstract method for RI computation

Parameters:

• query (Data) – Dataset for which to compute the RI

• reference (Data) – Dataset with retention times & retention index for reference.

Returns:

Computed retention indices

Return type:

List[float]

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

Checks query and reference data for ‘None’.

Parameters:

• query (Data) – Data for which to compute retention indices

• reference (Data) – Retention indexed reference data

__eq__(o: object) → bool

class RIAssigner.compute.CubicSpline

Bases: RIAssigner.compute.ComputationMethod.ComputationMethod

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

compute(query: RIAssigner.data.Data, reference: RIAssigner.data.Data) → List[RIAssigner.data.Data.RetentionIndexType]

Compute RI using cubic spline interpolation

Parameters:

• query (Data) – Data for which to compute the retention index

• reference (Data) – Reference data with retention time and index

Returns:

Computed retention indices

Return type:

List[Data.RetentionIndexType]

class RIAssigner.compute.Kovats

Bases: RIAssigner.compute.ComputationMethod.ComputationMethod

Class to compute the Kovats retention index.

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/.

Parameters:

• query – Dataset for which to compute retention indices.

• reference – Reference dataset with retention times and retention indices

Returns:

retention_indices – List of computed retention indices

Return type:

List[Data.RetentionIndexType]

_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.

Parameters:

• target_rt (Data.RetentionTimeType) – Retention time for which to compute the index

• reference_rts (Iterable[Data.RetentionTimeType]) – Reference retention times

• reference_ris (Iterable[Data.RetentionTimeType]) – Reference retention indices

• index (int) – Current reference index

Returns:

Computed retention index

Return type:

Data.RetentionIndexType