interferences.util.sorting¶

interferences.util.sorting.get_first_atom(molecule)[source]¶

Get the first atom in a molecular formula.

Parameters: molecule (Element | Formula) – Molecule to check.

Returns: Element or isotope.

Return type: Element

interferences.util.sorting.get_relative_electronegativity(element, reverse=True)[source]¶

Get an index of the relative electronegativity of an element, for use in sorting elements (e.g. for chemical formulae). If a list of elements is supplied, a list will be returned.

Parameters: element (str | periodictable.core.Element | list)

Returns:

Return type: int | list

Note

Electronegativity check uses numbers as these are provided by both Element and Isotope objects.

interferences.util.mz¶

interferences.util.mz.process_window(window)[source]¶

Process the two allowable verions of a mass window (element/isotope and width, or a low- and high-mass).

Parameters: window (tuple) – Window parameters to process.

Returns:

Return type: tuple

interferences.util.ptable¶

interferences.util.ptable.get_periodic_frame()[source]¶

Construct a simple periodic table dataframe organised by group and row. Note that the lanthanides and actinides are each found in a single cell.

Returns:

Return type: pandas.DataFrame

interferences.util.meta¶

interferences.util.meta.interferences_datafolder(subfolder=None)[source]¶

Returns the path of the interferences data folder.

Parameters: subfolder (str) – Subfolder within the interferences data folder.

Returns:

Return type: pathlib.Path

interferences.util.log¶

interferences.util.log.Handle(logger, handler=<NullHandler (NOTSET)>, formatter='%(asctime)s %(name)s - %(levelname)s: %(message)s', level=None)[source]¶

Handle a logger with a standardised formatting.

Parameters:

logger (logging.Logger | str) – Logger or module name to source a logger from.

handler (logging.Handler) – Handler for the logging messages.

formatter (str | logging.Formatter) – Formatter for the logging handler. Strings will be passed to the logging.Formatter constructor.

level (str) – Logging level for the handler.

Returns:
Configured logger.

Return type:
logging.Logger