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Description:

OrgAlkCalc 0.1.10

OrgAlkCalc
This is a package which you can use to compute organic alkalinity from titrations.
Usage
This toolbox contains two basic classes which may be used to perform organic
alkalinity calculations: OrgAlkTitration and OrgAlkTitrationBatch.

OrgAlkTitrationBatch is intended as a 'batch mode', which will allow the user
to perform calculations with no additional input.
OrgAlkTitration is more granular, allowing the user to specify in detail how
they wish the calculation to be performed.

OrgAlkTitrationBatch
OrgAlkTitrationBatch allows the user to take a master spreadsheet and
automatically perform all organic alkalinity calculations for all titrations
contained in the master spreadsheet of interest. It is invoked as follows
titr = OrgAlkCalc.OrgAlkTitrationBatch(master_spreadsheet_path,master_spreadsheet_filename, master_results_path,master_results_filename)
A sample call is shown below:
titr = OrgAlkCalc.OrgAlkTitrationBatch("~/Python/OrgAlkCalculations/","Master_Titration_file.xlsx" ,"~/Python/OrgAlkCalculations/","Master_Results_File.xlsx")
This initialises the batch calculation object as titr. This will load all data
contained in /Python/OrgAlkCalculations/Master_Titration_file.xlsx
It is then called using
titr.batch_calculate()
This will perform all calculations and write results to the master results file,
in this case ~/Python/OrgAlkCalculations/Master_ResultsFile.xlsx.
Alternatively, you may call batch_calculate with plotting enabled:
titr.batch_calculate(plot_results=True)
This will perform all the same calculations, but additionally plot titration
curves measured and calculated results.
Each argument of the initialisation is now explained in turn:

master_spreadsheet_path (string)

The absolute path of the master spreadsheet. This tells the program
where to look for the master spreadsheet which informs the individual
calculations.

master_spreadsheet_filename (string)

The name of the master spreadsheet, eg. master_titration.xlsx

master_results_path (string)

This function will write results out to a master results file. As with
master_spreadsheet_path, this argument tells the toolbox which directory
to look for a master results file to write to.

master_results_filename (string)

The name of the master results spreadsheet, eg. master_results.xlsx

OrgAlkTitration
OrgAlkTitration allows the user to take a master spreadsheet and automatically
perform all organic alkalinity calculations for a titration contained in the
master spreadsheet of interest. It may be invoked as follows:

titr = OrgAlkTitration() initialises the OrgAlkTitration object.
titr.read_master_spreadsheet(master_speadsheet_path,master_speadsheet_filename, titration_name) reads the master spreadsheet specified to find the titrations
associated with titration_name.
titr.pipeline() performs all necessary data processing before minimisation.
For additional granular control, inspect titr.pipeline(): functions invoked by
it have additional parameters which may be altered by the user.
titr.repeat_minimise(minimiser_no,SSR_frac_change_limit,plot_results) performs
the repeated minimisation in order to calculate output parameters. This must be
run in order (ie. run minimiser_no = 1, = 2, =3, =4).
SSR_frac_change_limit specifies the fractional change at which the minimiser
will stop running.
plot_results may be true or false: if true, once the repeated minimisation
has reached its fractional change limit, the data points and calculated titration
curve will be plotted.
titr.select_output_params(row_to_select): this selects which output parameters
version we manually from titr.df_minimiser_outputs (this DataFrame can be
inspected manually by the user). Alternatively, we may call
titr.select_output_params(batch_mode=True), in order to allow the minimiser to
automatically select the 'best' output parameters, based on automated reliability
checks.
titr.write_results(master_results_path,master_results_filename): this writes
results to a master spreadsheet, specified by master_results_path and
master_results_filename.

Bugs and Errors
If you do find any bug, error, unexpected behavioural quirk or just anything
which seems odd, please do get in contact: this toolbox is still very much a work
in progress.