Analysis

Basic analysis functions for X-ray optical properties.

Simplified analysis functionality focused on core scientific calculations.

class xraylabtool.analysis.MaterialComparator

Bases: object

Compare X-ray properties between multiple materials.

__init__()

compare_materials(formulas, densities, energies, properties=None)

Compare X-ray properties across multiple materials.

Parameters:

• formulas (list[str]) – List of chemical formulas

• densities (list[float]) – List of material densities in g/cm³

• energies (list[float]) – List of X-ray energies in keV

• properties (list[str] | None) – Properties to compare (uses defaults if None)

Return type:

ComparisonResult

Returns:

ComparisonResult with comparison data

create_comparison_table(result)

Create a pandas DataFrame from comparison results.

Parameters:

result (ComparisonResult) – ComparisonResult object

Return type:

DataFrame

Returns:

DataFrame with comparison data

generate_comparison_report(result)

Generate a detailed text report from comparison results.

Parameters:

result (ComparisonResult) – ComparisonResult object

Return type:

str

Returns:

Formatted text report

xraylabtool.analysis.compare_materials(results, property_name='critical_angle_degrees')

Simple material comparison for a given property.

Parameters:

• results (list[XRayResult]) – list of XRayResult objects to compare

• property_name (str) – Property to compare across materials

Return type:

dict

Returns:

Dictionary with basic statistics

xraylabtool.analysis.find_absorption_edges(energies, f2_values, threshold=0.1)

Simple absorption edge detection using f2 derivative.

Parameters:

• energies (ndarray) – Energy array in keV

• f2_values (ndarray) – Imaginary scattering factor values

• threshold (float) – Minimum derivative threshold for edge detection

Return type:

list[tuple[float, float]]

Returns:

list of (energy, derivative_magnitude) tuples for detected edges

Material Comparator

Material comparison functionality for X-ray properties analysis.

class xraylabtool.analysis.comparator.ComparisonResult(materials, energies, properties, data, summary_stats, recommendations)

Bases: object

Result container for material comparisons.

Parameters:

• materials (list[str])

• energies (list[float])

• properties (list[str])

• data (dict[str, Any])

• summary_stats (dict[str, dict[str, float]])

• recommendations (list[str])

materials: list[str]

energies: list[float]

properties: list[str]

data: dict[str, Any]

summary_stats: dict[str, dict[str, float]]

recommendations: list[str]

__init__(materials, energies, properties, data, summary_stats, recommendations)

Parameters:

• materials (list[str])

• energies (list[float])

• properties (list[str])

• data (dict[str, Any])

• summary_stats (dict[str, dict[str, float]])

• recommendations (list[str])

Return type:

None

class xraylabtool.analysis.comparator.MaterialComparator

Bases: object

Compare X-ray properties between multiple materials.

__init__()

compare_materials(formulas, densities, energies, properties=None)

Compare X-ray properties across multiple materials.

Parameters:

• formulas (list[str]) – List of chemical formulas

• densities (list[float]) – List of material densities in g/cm³

• energies (list[float]) – List of X-ray energies in keV

• properties (list[str] | None) – Properties to compare (uses defaults if None)

Return type:

ComparisonResult

Returns:

ComparisonResult with comparison data

create_comparison_table(result)

Create a pandas DataFrame from comparison results.

Parameters:

result (ComparisonResult) – ComparisonResult object

Return type:

DataFrame

Returns:

DataFrame with comparison data

generate_comparison_report(result)

Generate a detailed text report from comparison results.

Parameters:

result (ComparisonResult) – ComparisonResult object

Return type:

str

Returns:

Formatted text report