Supporting Dataset for "Mapping the Crystallization Landscape of Rare Earth MOFs: a High-Throughput Investigation of Structure, Kinetics, and Selectivity"

Repository Contents Synthesis campaign key: sample-names_synth-cond_pxrd-phases_kinetics.csv Contains sample numbers, reaction conditions, times of first observation of solid and heterogeneous liquid phases (in hours, determined by computer vision analysis), and primary/secondary crystalline phases (identified by powder X-ray diffraction). High-Throughput Powder X-ray Diffraction (HT-PXRD) Data: pxrd_single-metal-syntheses.zip: 723 patterns (.xy files) pxrd_binary-metal-syntheses.zip: 92 patterns (.xy files) PXRD Search-Match Information: pxrd-search-match-details.zip List of CSD refcodes used as reference structure library Reference and experimental peaklists Match scores for experimental patterns Computer Vision Data: Images of sample vials used as input for chemical phase detection model vial-images_single-metal-syntheses.zip: 12,096 images (.png files) vial-images_binary-metal-syntheses.zip: 1,008 images (.png files) Note: these images include a 20 pixel buffer on all sides for visual clarity; the region detected by the vessel detection model does not include this buffer. Time series images of each sample vial Without chemical phase detections: timepoint-series-images_single-metal-syntheses.zip: 1,344 images (.png files) timepoint-series-images_binary-metal-syntheses.zip: 144 images (.png files) With chemical phase detections overlaid: timepoint-series-images_single-metal-syntheses_with-CV-detections.zip: 1,344 images (.png files) timepoint-series-images_binary-metal-syntheses_with-CV-detections.zip: 144 images (.png files) High-Throughput X-ray Fluorescence (HT-XRF) data: xrf_binary-metal-syntheses.zip Calibration curve data for quantification of La, Gd, and Lu (.csv files) Measured XRF data for each binary metal synthesis reaction (.csv file)