This file contains information about the run numbers and processing parameters in the cctbx.xfel GUI In each experiment folder, parameter files have been provided for 1. Indexing --> params_index.phil 2. Ensemble refinement --> params_ensrefine.phil 3. Merging --> params_merge.phil 4. Detector geometry file for each experiment and shifts --> see the .expt files 5. Detector mask file for each experiment and shifts --> see the .mask files Some comments: A. The indexing and ensemble refinement steps were done in the GUI. The final merging step was done manually but can be done through the GUI. Please consult the authors if you need any help B.Provided below in this document are the experiment and shift specific parameters for wavelength, geometry file and mask file. These need to be provided in the GUI for processing on a rungroup basis. (i) The wavelength specific phil parameters can be provided in the extra XTC format parameters. They can be used exactly as specified here. (ii) The geometry file has to be provided in the GUI in the run groups tab as: input.reference_geometry = (iii) The mask file can be provided in the GUI separately in the run group tab under untrusted pixel mask C. The merging step uses the reintegrated files from ensemble refinement as input. Please specify paths to all these files in the parameter input.path (multiple entries allowed) EXPERIMENT SPECIFIC PARAMETERS: ------------------------------- ################ 9.5keV datasets ################ ================================================================================================ Experiment: MFXL1013621 0F state Shift 1: 23, 25-31, 47-50 wavelength_offset=0.0019991884394419124 spectrum_eV_per_pixel=0.0666448158 spectrum_eV_offset=9335.057677 Geom file: r0023_refined.expt Mask file: bordercenterquickrect.mask Shift 2: 72-77, 117-118, 127-128, 153-155, 159, 167-169 wavelength_offset=0.0019991884394419124 spectrum_eV_per_pixel=0.0666448158 spectrum_eV_offset=9335.057677 Geom file: r0023_refined.expt Mask file: border_center_badpanels.mask for runs 72-77, bordercenterquickrect.mask for rest of shift 2 runs Shift 3: 183-186, 222-223, 241-242, 266-267, 272-273, wavelength_offset=0.0019991884394419124 spectrum_eV_per_pixel=0.0666448158 spectrum_eV_offset=9335.057677 Geom file: refined_000_rg21.expt Mask file: border_center_rect_hotandscratch.mask Shift 4: 281-283, 337-338, 350, 363, 387-389 wavelength_offset=0.0031680202040609284 spectrum_eV_per_pixel=0.0666448158 spectrum_eV_offset=9335.057677 Geom file: refined_0000_rg27.expt Mask file: border_center_rect_hotandscratch.mask Shift 5: 399-400 wavelength_offset=0.002693914016313803 spectrum_eV_per_pixel=0.0666448158 spectrum_eV_offset=9335.057677 Geom file: refined_000_rg41.expt Mask file: border_center_rect_hotandscratch.mask ================================================================================================ Experiment: MFXL1019822 1F state Shift 4: 226-229 wavelength_offset=-0.006519631485603321 spectrum_eV_per_pixel=0.06759472496165969 spectrum_eV_offset=9431.340137784404 Geom file: refined_r0025.expt Mask file: bordercenter_line.mask Shift 5: 347-348, 373-375 wavelength_offset=-0.009883954850413096 spectrum_eV_per_pixel=0.06851472659003387 spectrum_eV_offset=9424.762907638604 Geom file: r0279_4x4.expt Mask file: bordercenter_line_4x4.mask ================================================================================================ Experiment: MFXL1019822 2F state Shift 1: 35-42, wavelength_offset=-0.006519631485603321 spectrum_eV_per_pixel=0.06759472496165969 spectrum_eV_offset=9431.340137784404 Geom file: refined_r0025.expt Mask file: bordercenter_line.mask Shift 2: 84-85, 87-88, 110-111, 121-126, wavelength_offset=-0.006519631485603321 spectrum_eV_per_pixel=0.06759472496165969 spectrum_eV_offset=9431.340137784404 Geom file: refined_r0025.expt Mask file: bordercenter_line.mask Shift 3: 136-140, 170-171, 174-175, 209-210 wavelength_offset=-0.006519631485603321 spectrum_eV_per_pixel=0.06759472496165969 spectrum_eV_offset=9431.340137784404 Geom file: refined_r0025.expt Mask file: bordercenter_line.mask ================================================================================================ ################ 7keV datasets ################ ================================================================================================ Experiment: MFXL1035323 0F state Shift 2A: 138-140, spectrum_eV_per_pixel=0.05446519686 spectrum_eV_offset=6940.04461 Geom file: 205mm_refined.expt Mask file: border_center_3x3.mask Shift 2B: 141-144, spectrum_eV_per_pixel=0.05446519686 spectrum_eV_offset=6940.04461 Geom file: 138mm_refined.expt Mask file: border_center_3x3.mask Shift 2C: 145-147, 162-163 wavelength_offset=0.007483216524935221 Geom file: 138mm_refined.expt Mask file: border_center_3x3.mask Shift 3A: 208-213, 215-217 spectrum_eV_per_pixel=0.0547 spectrum_eV_offset=6932.17 spectrum_required=True Geom file: 129mm_refined2.expt Mask file: border_center_3x3.mask Shift 3B: 218-221, wavelength_offset=0.7637902 wavelength_scale=0.5699325 Geom file: 129mm_refined2.expt Mask file: border_center_3x3.mask Shift 3C: 222 spectrum_eV_per_pixel=0.0547 spectrum_eV_offset=6932.17 spectrum_required=True Geom file: 129mm_refined2.expt Mask file: border_center_3x3.mask Shift 3D: 249 wavelength_offset=0.7637902 wavelength_scale=0.5699325 Geom file: 129mm_refined2.expt Mask file: border_center_3x3.mask Shift 4: 290-294, 365-367, wavelength_offset=0.9127691 wavelength_scale=0.4852774 Geom file: 128mm_shift4.expt Mask file: border_center_3x3.mask Shift 5: 418-420, 433, 449-450 wavelength_offset=0.7380121 wavelength_scale=0.5835317 Geom file: 127mm_shift5.expt Mask file: border_center_3x3.mask ================================================================================================ Experiment: MFXL1035323 2F state Shift 2A: 148-150, wavelength_offset=0.007483216524935221 Geom file: 138mm_refined.expt Mask file: border_center_3x3.mask Shift 2B: 151-153 spectrum_eV_per_pixel=0.05446519686 spectrum_eV_offset=6940.04461 Geom file: 138mm_refined.expt Mask file: border_center_3x3.mask Shift 2C: 154-161 wavelength_offset=0.007483216524935221 Geom file: 138mm_refined.expt Mask file: border_center_3x3.mask Shift 3: 223-229, 255-256, wavelength_offset=0.7637902 wavelength_scale=0.5699325 Geom file: 129mm_refined2.expt Mask file: border_center_3x3.mask Shift 4: 295-297, 310-311, 313, 368-370, wavelength_offset=0.9127691 wavelength_scale=0.4852774 Geom file: 128mm_shift4.expt Mask file: border_center_3x3.mask Shift 5: 422-425, 446-447, wavelength_offset=0.7380121 wavelength_scale=0.5835317 Geom file: 127mm_shift5.expt Mask file: border_center_3x3.mask Shift 6: 513-516 wavelength_offset=0.7849816 wavelength_scale=0.5567756 Geom file: 127mm_shift6.expt Mask file: border_center_3x3.mask ================================================================================================