two_theta = df[two_theta_col].values intensities = df[intensity_col].values
Once imported, the data can be saved out as a high-quality , effectively bridging the gap between a basic spreadsheet and a professional crystallographic tool. Why High Quality Matters convert excel to xrdml high quality
In 2002, PANalytical introduced the XRDML format based on XML . Unlike a basic Excel sheet that only shows numbers, an XRDML file contains a "schema" that describes the instrument settings, wavelengths, and experimental conditions used to get those numbers. This "traceability" is crucial for high-stakes industries like pharmaceuticals , where meeting FDA standards is mandatory. The "Hidden" Method in HighScore two_theta = df[two_theta_col]