Import your .xy or .asc file into the utility, set the input format to ASCII / Free Format, and select PANalytical XRDML (*.xrdml) as the output target.
– open the XRDML file in:
Check that your 2-Theta increments are perfectly uniform (e.g., exactly 0.02 degrees between each point). Floating-point errors in Excel can sometimes introduce slight variations (e.g., 20.00 , 20.020001 , 20.04 ). Round your 2-Theta column to 4 decimal places using Excel’s =ROUND(A1, 4) function to prevent step-size mismatches during conversion. convert excel to xrdml high quality
Preserving scan parameters, wavelength (λ), and sample information. Import your
import pandas as pd import xml.etree.ElementTree as ET def convert_excel_to_xrdml(excel_path, output_path): # Load data and metadata from Excel df_data = pd.read_excel(excel_path, sheet_name='Data') df_meta = pd.read_excel(excel_path, sheet_name='Metadata').set_index('Parameter') # Initialize the root XRDML element root = ET.Element("xrdMeasurement", xmlns="http://xrdml.com", version="2.0") # Build the header and sample info sample = ET.SubElement(root, "sample") id_elem = ET.SubElement(sample, "id") id_elem.text = str(df_meta.loc['SampleID', 'Value']) # Build scan details scan = ET.SubElement(root, "scan", scanType="continuous", status="completed") data_points = ET.SubElement(scan, "dataPoints") # Map 2-Theta positions positions = ET.SubElement(data_points, "positions", axis="2Theta", unit="deg") pos_list = " ".join(df_data['2Theta'].astype(str)) positions.text = pos_list # Map Measured Intensities intensities = ET.SubElement(data_points, "intensities", unit="counts") int_list = " ".join(df_data['Intensity'].astype(str)) intensities.text = int_list # Write formatted XML to file tree = ET.ElementTree(root) ET.indent(tree, space=" ", level=0) # Ensures high-quality readability tree.write(output_path, encoding="utf-8", xml_declaration=True) convert_excel_to_xrdml("diffraction_data.xlsx", "output_measurement.xrdml") Use code with caution. Method 2: Intermediate Conversion via Text/ASCII Round your 2-Theta column to 4 decimal places
(an XML-based standard created by PANalytical) is superior for high-quality research because it stores not just the raw
A verified solution from a ResearchGate thread outlines the steps to achieve this: