This notebook shows how to convert from Oxide wt% to element wt% and back again¶

You can download the spreadsheet here: https://github.com/PennyWieser/Thermobar/blob/main/docs/Examples/Other_features/Ox_to_element.xlsx

In [1]:

import numpy as np
import pandas as pd
import Thermobar as pt#
pd.options.display.max_columns = None
pd.options.display.max_rows = None
import matplotlib.pyplot as plt

Load in oxide wt % values (in this case, from plag)¶

In [2]:

ExcelIn_TB=pt.import_excel('Ox_to_element.xlsx', sheet_name="Plag")
ExcelIn_Plag=ExcelIn_TB['Plags']
Excel_In=ExcelIn_TB['my_input']
display(ExcelIn_Plag.head())

	SiO2_Plag	TiO2_Plag	Al2O3_Plag	FeOt_Plag	MgO_Plag	CaO_Plag	Na2O_Plag	K2O_Plag	Sample_ID_Plag
0	54.67	0.24	26.81	1.47	0.42	10.59	4.55	0.35	0
1	52.05	0.07	29.26	0.81	0.15	12.26	4.07	0.17	1
2	52.73	0.07	28.73	0.77	0.13	11.44	4.58	0.18	2
3	56.89	0.01	26.88	0.21	0.01	8.55	6.06	0.16	3
4	54.54	0.02	26.92	0.19	0.04	8.42	6.03	0.18	4

Convert to element wt%¶

You have to specify the suffix on the data, so that Thermobar knows how to strip it off to do the processing, e.g. in this case _Plag
By default, it includes oxygen, this means that O is added to sum to 100

In [3]:

wt_calc_withO=pt.convert_oxide_percent_to_element_weight_percent(df=ExcelIn_Plag, 
                                            suffix="_Plag", without_oxygen=False)
wt_calc_withO.head()

Out[3]:

	Si_wt	Mg_wt	Fe_wt	Ca_wt	Al_wt	Na_wt	K_wt	Ti_wt	O_wt_make_to_100
0	25.554795	0.253278	1.142613	7.568359	14.189250	3.375448	0.290555	0.143784	47.481919
1	24.330109	0.090456	0.629603	8.761859	15.485918	3.019357	0.141127	0.041937	47.499635
2	24.647966	0.078395	0.598511	8.175829	15.205414	3.397704	0.149428	0.041937	47.704814
3	26.592505	0.006030	0.163230	6.110432	14.226298	4.495652	0.132825	0.005991	48.267037
4	25.494028	0.024122	0.147685	6.017525	14.247468	4.473396	0.149428	0.011982	49.434367

Lets compare this to that calculated by EPMA software¶

Without oxygen¶

In [4]:

wt_calc_withoutO=pt.convert_oxide_percent_to_element_weight_percent(df=ExcelIn_Plag, 
                                            suffix="_Plag", without_oxygen=True)
wt_calc_withoutO.head()

Out[4]:

	Si_wt_noO2	Mg_wt_noO2	Fe_wt_noO2	Ca_wt_noO2	Al_wt_noO2	Na_wt_noO2	K_wt_noO2	Ti_wt_noO2
0	48.659041	0.482267	2.175656	14.410959	27.017838	6.427211	0.553247	0.273781
1	46.342742	0.172296	1.199235	16.689139	29.496781	5.751116	0.268811	0.079880
2	47.132382	0.149909	1.144487	15.634000	29.076126	6.497164	0.285740	0.080193
3	51.403406	0.011657	0.315525	11.811486	27.499483	8.690111	0.256751	0.011581
4	50.417698	0.047704	0.292065	11.900424	28.176188	8.846712	0.295513	0.023696