https://codingforchemistsbook.com/book_material/chapter-15/index.html Data Download Data for Chapter 15 Alternatively, individual files can be found in the Data section. Code from chapter ''' Fit data in an excel file and update the file with the results Requires: existing titration data excel file Written by: Ben Lear and Chris Johnson (authors@codechembook.com) v1.0.0 - 250508 - initial version ''' import numpy as np from lmfit import Model from openpyxl import load_workbook from openpyxl.chart import Reference, Series from openpyxl.styles import PatternFill, Border, Side, Font from codechembook.quickTools import importFromPy, quickOpenFilename, quickSaveFilename, quickPopupMessage importFromPy('TitrationModel.py', 'pH_response') # Read the excel file and go to the right worksheet quickPopupMessage(message = 'Select the Excel workbook containing the data.') filename = quickOpenFilename(filetypes = 'Excel Workbooks, *.xlsx') wb = load_workbook(filename) # Load the workbook into Python ws = wb['data'] # Select a worksheet # Get the data from the columns of the worksheet row by row exp_eqs, exp_pHs = [], [] for eq, pH in zip(ws['A'], ws['B']): try: exp_eqs.append(float(eq.value)) exp_pHs.append(float(pH.value)) except: pass # Set up a new model with the pH_response function and 'eqs' as the indpedent variable pH_model = Model(pH_response, independent_vars=['eqs']) # Set up the fit parameter with the average pH as the initial guess pH_params = pH_model.make_params() pH_params.add('pKa', value = np.mean(exp_pHs)) # specifications for the parameter # Fit the model to the data pH_fit = pH_model.fit(data = exp_pHs, eqs = exp_eqs, params = pH_params, base_i = exp_eqs[0]) # Specify the colors and borders to use in the worksheet font_color = Font(color='FFFFFF') pink_fill = PatternFill(start_color='FF9194', end_color='FF9194', fill_type='solid') cell_border = Border(left=Side(style='thin'), right=Side(style='thin'), top=Side(style='thin'), bottom=Side(style='thin')) # Label the header cells and format ws['C1'] = 'fit' # column heading ws['C1'].fill = pink_fill ws['C1'].border = cell_border ws['D1'] = 'parameter' ws['E1'] = 'value' ws['F1'] = 'uncertainty' # Loop through each value in the best fitting line and add it to the corresponding cell for i, value in enumerate(pH_fit.best_fit): ws[f'C{i+2}'] = round(value, 3) # set the value ws[f'C{i+2}'].number_format = '0.000' # ensure we have three decimal places showing ws[f'C{i+2}'].fill = pink_fill ws[f'C{i+2}'].border = cell_border # Add the best fitting parameters to the corresponding cells and format ws['E2'] = f'{pH_fit.params["pKa"].value:.3f}' ws['F2'] = f'{pH_fit.params["pKa"].stderr:.3f}' ws['F2'].font = font_color ws['F2'].fill = PatternFill(start_color='51154A', end_color='51154A', fill_type='solid') # Get a variable for the chart in the worksheet chart = ws._charts[0] # Create reference to the data to be plotted in the chart x_values = Reference(ws, min_col=1, min_row=2, max_col=1, max_row=len(pH_fit.best_fit)+1) y_values = Reference(ws, min_col=3, min_row=2, max_col=3, max_row=len(pH_fit.best_fit)+1) # Create a data series for the data fit_data = Series(y_values, x_values, title_from_data=False) # Set the data series line color and width fit_data.graphicalProperties.line.solidFill = 'FF9194' # Red color fit_data.graphicalProperties.line.width = 28575 # Width in EMUs (1 pt = 12700 EMUs) # Add the fit line to the chart chart.series.append(fit_data) # Save the changes back to the same file quickPopupMessage(message = 'Choose a filename to save the new Excel workbook.') save_filename = quickSaveFilename(filetypes = 'Excel Workbooks, *.xlsx') wb.save(save_filename) Solutions to Exercises Targeted exercises Reading and writing excel files using openpyxl Exercise 1 Go get the ‘Stress-Strain.xlsm’ file from our website (website). Hugo en-us authors@codingforchemistsbook.com (Benjamin Lear and Christopher Johnson) authors@codingforchemistsbook.com (Benjamin Lear and Christopher Johnson)