Joint fit: Na₂Ca₃Al₂F₁₄, WISH¶
The same staged fit as the Python tutorial, on the command line. The command line fits whatever the project marks free with () after a value, so each stage marks its parameters in the project's files with a text editor and runs edi fit, which writes the fitted values back into the project for the next stage.
Get the project¶
edi download-data pd-neut-tof_ncaf-wish
python -m edi download-data pd-neut-tof_ncaf-wish
Start with nothing free¶
The project marks what its finished fit frees. Remove every (), so the stages below free one group at a time.
In experiments/wish_1_10.edi, remove the () from every value; they now read:
_instrument.calib_d_to_tof_offset 0
_instrument.calib_d_to_tof_linear 4985.32
2 7099.4761 210
3 8008.2271 210The same for every other row (33 more).
In experiments/wish_2_9.edi, remove the () from every value; they now read:
_instrument.calib_d_to_tof_offset 0
_instrument.calib_d_to_tof_linear 10389.9
_peak.rise_alpha_0 0.053
_peak.rise_alpha_1 0.031
_peak.decay_beta_0 0.0061
_peak.decay_beta_1 0.096
_peak.broad_gauss_sigma_1 34
_peak.broad_gauss_sigma_2 11
_peak.broad_lorentz_gamma_1 1
_absorption.abscor1 0
1 7246.0732 220
2 9265.5195 220The same for every other row (21 more).
In experiments/wish_3_8.edi, remove the () from every value; they now read:
_instrument.calib_d_to_tof_offset 0
_instrument.calib_d_to_tof_linear 15105.5
_peak.rise_alpha_0 -0.016
_peak.rise_alpha_1 0.16
_peak.decay_beta_0 0.0069
_peak.decay_beta_1 0.032
_peak.broad_gauss_sigma_1 30
_peak.broad_gauss_sigma_2 8.3
_absorption.abscor1 0
1 9089.7529 240
2 11580.4033 240The same for every other row (21 more).
In experiments/wish_4_7.edi, remove the () from every value; they now read:
_instrument.calib_d_to_tof_offset 0
_instrument.calib_d_to_tof_linear 18660.1
_peak.rise_alpha_0 -0.015
_peak.rise_alpha_1 0.16
_peak.decay_beta_0 0.0074
_peak.decay_beta_1 0.017
_peak.broad_gauss_sigma_1 14
_peak.broad_gauss_sigma_2 8.9
_absorption.abscor1 0
1 9089.7529 250
2 10671.6523 250The same for every other row (27 more).
In experiments/wish_5_6.edi, remove the () from every value; they now read:
_instrument.calib_d_to_tof_offset 0
_instrument.calib_d_to_tof_linear 20772.9
_peak.rise_alpha_0 -0.012
_peak.rise_alpha_1 0.14
_peak.decay_beta_0 0.0077
_peak.decay_beta_1 0.012
_peak.broad_gauss_sigma_2 7.7
_absorption.abscor1 0
1 11136.874 260
2 13313.3877 260The same for every other row (27 more).
In structures/ncaf.edi, remove the () from every value; they now read:
Ca1 Ca 0.47 0 0.25 b 12 1 0.5 Biso
Al1 Al 0.25 0.25 0.25 a 8 1 0.5 BisoThe same for every other row (4 more).
Scales and time-of-flight calibration¶
Each bank's scale and DIFC offset and linear term put its peaks in place and at the right height.
In experiments/wish_1_10.edi, add () after the values the stage frees:
_instrument.calib_d_to_tof_offset 0()
_instrument.calib_d_to_tof_linear 4985.32()
ncaf 40() 1.0In experiments/wish_2_9.edi, add () after the values the stage frees:
_instrument.calib_d_to_tof_offset 0()
_instrument.calib_d_to_tof_linear 10389.9()
ncaf 40() 1.0In experiments/wish_3_8.edi, add () after the values the stage frees:
_instrument.calib_d_to_tof_offset 0()
_instrument.calib_d_to_tof_linear 15105.5()
ncaf 40() 1.0In experiments/wish_4_7.edi, add () after the values the stage frees:
_instrument.calib_d_to_tof_offset 0()
_instrument.calib_d_to_tof_linear 18660.1()
ncaf 40() 1.0In experiments/wish_5_6.edi, add () after the values the stage frees:
_instrument.calib_d_to_tof_offset 0()
_instrument.calib_d_to_tof_linear 20772.9()
ncaf 40() 1.0edi fit pd-neut-tof_ncaf-wish --verbosity full
python -m edi fit pd-neut-tof_ncaf-wish --verbosity full
edi fit: joint project pd-neut-tof_ncaf-wish, 5 banks (wish_1_10, wish_2_9, wish_3_8, wish_4_7, wish_5_6), 18973 pts fitted / 20475 loaded, 15 free
iter time (s) Rwp (%) reduced χ² change
29.77 140.86
1 0.079 21.46 73.17 48.1% ↓
2 0.140 20.13 64.37 12.0% ↓
3 0.203 19.94 63.15 1.9% ↓
4 0.279 19.91 62.98 0.3% ↓
5 0.342 19.90 62.95
6 0.417 19.90 62.95
7 0.490 19.90 62.95
8 0.558 19.90 62.95
9 0.669 19.90 62.95
done · converged · 9 iters · reduced χ² 62.95 · Rwp 19.90 % · 0.75 s
per-bank Rwp (%): wish_1_10 8.20 wish_2_9 19.90 wish_3_8 20.38 wish_4_7 20.84 wish_5_6 20.34
refined parameters (15 free):
name parameter start value s.u. change
TOF linear, µs/Å experiments[wish_1_10].instrument.calib_d_to_tof_linear 4.99e3 4.9854e3 0.0022e3
TOF offset, µs experiments[wish_1_10].instrument.calib_d_to_tof_offset 0 13.9 8.2
scale experiments[wish_1_10].linked_structures[ncaf].scale 40 31.64 0.61 20.9% ↓
TOF linear, µs/Å experiments[wish_2_9].instrument.calib_d_to_tof_linear 1.04e4 1.038968e40.000049e4
TOF offset, µs experiments[wish_2_9].instrument.calib_d_to_tof_offset 0 13.8 1.2
scale experiments[wish_2_9].linked_structures[ncaf].scale 40 32.64 0.20 18.4% ↓
TOF linear, µs/Å experiments[wish_3_8].instrument.calib_d_to_tof_linear 1.51e4 1.510335e40.000038e4
TOF offset, µs experiments[wish_3_8].instrument.calib_d_to_tof_offset 0 -10.36 0.69
scale experiments[wish_3_8].linked_structures[ncaf].scale 40 33.30 0.15 16.7% ↓
TOF linear, µs/Å experiments[wish_4_7].instrument.calib_d_to_tof_linear 1.87e4 1.865808e40.000033e4
TOF offset, µs experiments[wish_4_7].instrument.calib_d_to_tof_offset 0 -13.05 0.53
scale experiments[wish_4_7].linked_structures[ncaf].scale 40 32.94 0.14 17.7% ↓
TOF linear, µs/Å experiments[wish_5_6].instrument.calib_d_to_tof_linear 2.08e4 2.077090e40.000030e4
TOF offset, µs experiments[wish_5_6].instrument.calib_d_to_tof_offset 0 -11.29 0.44
scale experiments[wish_5_6].linked_structures[ncaf].scale 40 33.13 0.14 17.2% ↓
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Background¶
Each bank's background points; bank 1-10's first and last stay fixed, as its source has them.
In experiments/wish_1_10.edi, add () after the values the stage frees:
2 7099.4761 210()
3 8008.2271 210()The same for every other row (32 more).
In experiments/wish_2_9.edi, add () after the values the stage frees:
1 7246.0732 220()
2 9265.5195 220()The same for every other row (20 more).
In experiments/wish_3_8.edi, add () after the values the stage frees:
1 9089.7529 240()
2 11580.4033 240()The same for every other row (20 more).
In experiments/wish_4_7.edi, add () after the values the stage frees:
1 9089.7529 250()
2 10671.6523 250()The same for every other row (26 more).
In experiments/wish_5_6.edi, add () after the values the stage frees:
1 11136.874 260()
2 13313.3877 260()The same for every other row (26 more).
edi fit pd-neut-tof_ncaf-wish --verbosity full
python -m edi fit pd-neut-tof_ncaf-wish --verbosity full
edi fit: joint project pd-neut-tof_ncaf-wish, 5 banks (wish_1_10, wish_2_9, wish_3_8, wish_4_7, wish_5_6), 18973 pts fitted / 20475 loaded, 149 free
iter time (s) Rwp (%) reduced χ² change
19.90 63.39
1 0.313 13.97 31.22 50.8% ↓
2 0.534 13.97 31.21
3 0.824 13.97 31.21
done · converged · 3 iters · reduced χ² 31.21 · Rwp 13.97 % · 1.06 s
per-bank Rwp (%): wish_1_10 6.08 wish_2_9 13.72 wish_3_8 14.60 wish_4_7 14.47 wish_5_6 14.27
refined parameters (149 free):
name parameter start value s.u. change
intensity experiments[wish_1_10].background[10].intensity 210 230 33 9.7% ↑
intensity experiments[wish_1_10].background[11].intensity 210 255 23 21.4% ↑
intensity experiments[wish_1_10].background[12].intensity 210 246 21 17.1% ↑
intensity experiments[wish_1_10].background[13].intensity 210 224 17 6.4% ↑
intensity experiments[wish_1_10].background[14].intensity 210 258 14 22.9% ↑
intensity experiments[wish_1_10].background[15].intensity 210 247.3 9.2 17.7% ↑
intensity experiments[wish_1_10].background[16].intensity 210 227.2 7.3 8.2% ↑
intensity experiments[wish_1_10].background[17].intensity 210 236.8 5.9 12.8% ↑
intensity experiments[wish_1_10].background[18].intensity 210 226.7 5.2 7.9% ↑
intensity experiments[wish_1_10].background[19].intensity 210 223.4 5.2 6.4% ↑
intensity experiments[wish_1_10].background[20].intensity 210 219.8 5.1 4.7% ↑
intensity experiments[wish_1_10].background[21].intensity 210 223.6 3.8 6.5% ↑
intensity experiments[wish_1_10].background[22].intensity 210 216.6 3.7 3.1% ↑
intensity experiments[wish_1_10].background[23].intensity 210 216.8 4.3 3.2% ↑
intensity experiments[wish_1_10].background[24].intensity 210 213.5 4.7 1.7% ↑
intensity experiments[wish_1_10].background[25].intensity 210 216.2 5.3 3.0% ↑
intensity experiments[wish_1_10].background[26].intensity 210 213.0 6.0 1.4% ↑
intensity experiments[wish_1_10].background[27].intensity 210 212.4 7.1 1.1% ↑
intensity experiments[wish_1_10].background[28].intensity 210 212.6 8.2 1.2% ↑
intensity experiments[wish_1_10].background[29].intensity 210 211.3 9.9 0.6% ↑
intensity experiments[wish_1_10].background[2].intensity 210 110 130 48.7% ↓
intensity experiments[wish_1_10].background[30].intensity 210 211 13 0.5% ↑
intensity experiments[wish_1_10].background[31].intensity 210 223 16 6.2% ↑
intensity experiments[wish_1_10].background[32].intensity 210 210 21 0.2% ↑
intensity experiments[wish_1_10].background[33].intensity 210 222 31 5.8% ↑
intensity experiments[wish_1_10].background[34].intensity 210 255 48 21.4% ↑
intensity experiments[wish_1_10].background[35].intensity 210 120 63 43.0% ↓
intensity experiments[wish_1_10].background[3].intensity 210 161 81 23.5% ↓
intensity experiments[wish_1_10].background[4].intensity 210 120 79 42.8% ↓
intensity experiments[wish_1_10].background[5].intensity 210 322 95 53.5% ↑
intensity experiments[wish_1_10].background[6].intensity 210 259 64 23.5% ↑
intensity experiments[wish_1_10].background[7].intensity 210 234 66 11.2% ↑
intensity experiments[wish_1_10].background[8].intensity 210 229 54 9.0% ↑
intensity experiments[wish_1_10].background[9].intensity 210 239 40 13.7% ↑
TOF linear, µs/Å experiments[wish_1_10].instrument.calib_d_to_tof_linear 4.99e3 4.9851e3 0.0016e3
TOF offset, µs experiments[wish_1_10].instrument.calib_d_to_tof_offset 13.9 14.5 6.1 4.1% ↑
scale experiments[wish_1_10].linked_structures[ncaf].scale 31.64 30.36 0.47 4.0% ↓
intensity experiments[wish_2_9].background[10].intensity 220 286.9 5.5 30.4% ↑
intensity experiments[wish_2_9].background[11].intensity 220 284.6 5.4 29.3% ↑
intensity experiments[wish_2_9].background[12].intensity 220 267.7 4.0 21.7% ↑
intensity experiments[wish_2_9].background[13].intensity 220 259.4 3.3 17.9% ↑
intensity experiments[wish_2_9].background[14].intensity 220 251.7 3.0 14.4% ↑
intensity experiments[wish_2_9].background[15].intensity 220 232.1 2.9 5.5% ↑
intensity experiments[wish_2_9].background[16].intensity 220 222.7 3.5 1.2% ↑
intensity experiments[wish_2_9].background[17].intensity 220 219.9 4.7 0.1% ↓
intensity experiments[wish_2_9].background[18].intensity 220 227.1 6.4 3.2% ↑
intensity experiments[wish_2_9].background[19].intensity 220 218.4 8.7 0.7% ↓
intensity experiments[wish_2_9].background[1].intensity 220 125 83 43.1% ↓
intensity experiments[wish_2_9].background[20].intensity 220 220 14 0.1% ↑
intensity experiments[wish_2_9].background[21].intensity 220 219 23 0.6% ↓
intensity experiments[wish_2_9].background[22].intensity 220 164 55 25.3% ↓
intensity experiments[wish_2_9].background[2].intensity 220 222 63 0.7% ↑
intensity experiments[wish_2_9].background[3].intensity 220 348 44 58.3% ↑
intensity experiments[wish_2_9].background[4].intensity 220 391 27 77.5% ↑
intensity experiments[wish_2_9].background[5].intensity 220 355 20 61.5% ↑
intensity experiments[wish_2_9].background[6].intensity 220 345 17 56.9% ↑
intensity experiments[wish_2_9].background[7].intensity 220 393 14 78.5% ↑
intensity experiments[wish_2_9].background[8].intensity 220 417 11 89.6% ↑
intensity experiments[wish_2_9].background[9].intensity 220 404.8 7.6 84.0% ↑
TOF linear, µs/Å experiments[wish_2_9].instrument.calib_d_to_tof_linear 1.04e4 1.038972e40.000036e4
TOF offset, µs experiments[wish_2_9].instrument.calib_d_to_tof_offset 13.8 13.29 0.84 3.7% ↓
scale experiments[wish_2_9].linked_structures[ncaf].scale 32.64 30.86 0.15 5.4% ↓
intensity experiments[wish_3_8].background[10].intensity 240 376.4 5.1 56.8% ↑
intensity experiments[wish_3_8].background[11].intensity 240 343.2 4.7 43.0% ↑
intensity experiments[wish_3_8].background[12].intensity 240 298.4 4.0 24.3% ↑
intensity experiments[wish_3_8].background[13].intensity 240 264.9 3.6 10.4% ↑
intensity experiments[wish_3_8].background[14].intensity 240 257.0 3.6 7.1% ↑
intensity experiments[wish_3_8].background[15].intensity 240 242.5 3.8 1.0% ↑
intensity experiments[wish_3_8].background[16].intensity 240 250.9 4.3 4.5% ↑
intensity experiments[wish_3_8].background[17].intensity 240 239.5 5.2 0.2% ↓
intensity experiments[wish_3_8].background[18].intensity 240 245.9 7.5 2.5% ↑
intensity experiments[wish_3_8].background[19].intensity 240 240 11
intensity experiments[wish_3_8].background[1].intensity 240 330 61 37.5% ↑
intensity experiments[wish_3_8].background[20].intensity 240 236 15 1.8% ↓
intensity experiments[wish_3_8].background[21].intensity 240 239 25 0.5% ↓
intensity experiments[wish_3_8].background[22].intensity 240 243 58 1.1% ↑
intensity experiments[wish_3_8].background[2].intensity 240 430 40 79.2% ↑
intensity experiments[wish_3_8].background[3].intensity 240 392 27 63.2% ↑
intensity experiments[wish_3_8].background[4].intensity 240 455 19 89.8% ↑
intensity experiments[wish_3_8].background[5].intensity 240 396 12 64.9% ↑
intensity experiments[wish_3_8].background[6].intensity 240 382.0 9.0 59.2% ↑
intensity experiments[wish_3_8].background[7].intensity 240 360.5 8.0 50.2% ↑
intensity experiments[wish_3_8].background[8].intensity 240 341.4 6.7 42.2% ↑
intensity experiments[wish_3_8].background[9].intensity 240 354.1 5.8 47.5% ↑
TOF linear, µs/Å experiments[wish_3_8].instrument.calib_d_to_tof_linear 1.51e4 1.510341e40.000028e4
TOF offset, µs experiments[wish_3_8].instrument.calib_d_to_tof_offset -10.36 -10.68 0.52 3.1% ↓
scale experiments[wish_3_8].linked_structures[ncaf].scale 33.3 31.56 0.11 5.2% ↓
intensity experiments[wish_4_7].background[10].intensity 250 367.9 9.5 47.1% ↑
intensity experiments[wish_4_7].background[11].intensity 250 417.3 8.3 66.9% ↑
intensity experiments[wish_4_7].background[12].intensity 250 381.3 6.9 52.5% ↑
intensity experiments[wish_4_7].background[13].intensity 250 367.8 6.2 47.1% ↑
intensity experiments[wish_4_7].background[14].intensity 250 350.8 5.5 40.3% ↑
intensity experiments[wish_4_7].background[15].intensity 250 306.9 5.4 22.7% ↑
intensity experiments[wish_4_7].background[16].intensity 250 402.7 6.3 61.1% ↑
intensity experiments[wish_4_7].background[17].intensity 250 328.9 5.2 31.6% ↑
intensity experiments[wish_4_7].background[18].intensity 250 330.0 4.3 32.0% ↑
intensity experiments[wish_4_7].background[19].intensity 250 264.5 4.1 5.8% ↑
intensity experiments[wish_4_7].background[1].intensity 250 378 69 51.4% ↑
intensity experiments[wish_4_7].background[20].intensity 250 268.3 4.9 7.3% ↑
intensity experiments[wish_4_7].background[21].intensity 250 252.8 5.2 1.1% ↑
intensity experiments[wish_4_7].background[22].intensity 250 264.7 4.9 5.9% ↑
intensity experiments[wish_4_7].background[23].intensity 250 258.7 5.3 3.5% ↑
intensity experiments[wish_4_7].background[24].intensity 250 263.5 6.4 5.4% ↑
intensity experiments[wish_4_7].background[25].intensity 250 262.2 8.0 4.9% ↑
intensity experiments[wish_4_7].background[26].intensity 250 255 11 1.9% ↑
intensity experiments[wish_4_7].background[27].intensity 250 264 19 5.4% ↑
intensity experiments[wish_4_7].background[28].intensity 250 238 47 4.9% ↓
intensity experiments[wish_4_7].background[2].intensity 250 452 51 80.7% ↑
intensity experiments[wish_4_7].background[3].intensity 250 419 39 67.7% ↑
intensity experiments[wish_4_7].background[4].intensity 250 476 32 90.4% ↑
intensity experiments[wish_4_7].background[5].intensity 250 493 24 97.0% ↑
intensity experiments[wish_4_7].background[6].intensity 250 411 19 64.6% ↑
intensity experiments[wish_4_7].background[7].intensity 250 445 17 78.0% ↑
intensity experiments[wish_4_7].background[8].intensity 250 399 15 59.4% ↑
intensity experiments[wish_4_7].background[9].intensity 250 492 15 97.0% ↑
TOF linear, µs/Å experiments[wish_4_7].instrument.calib_d_to_tof_linear 1.87e4 1.865805e40.000025e4
TOF offset, µs experiments[wish_4_7].instrument.calib_d_to_tof_offset -13.05 -13.16 0.40 0.9% ↓
scale experiments[wish_4_7].linked_structures[ncaf].scale 32.94 30.877 0.099 6.3% ↓
intensity experiments[wish_5_6].background[10].intensity 260 474 17 82.4% ↑
intensity experiments[wish_5_6].background[11].intensity 260 465 12 78.8% ↑
intensity experiments[wish_5_6].background[12].intensity 260 361.8 7.9 39.2% ↑
intensity experiments[wish_5_6].background[13].intensity 260 414.5 7.2 59.4% ↑
intensity experiments[wish_5_6].background[14].intensity 260 378.4 5.9 45.5% ↑
intensity experiments[wish_5_6].background[15].intensity 260 366.1 5.2 40.8% ↑
intensity experiments[wish_5_6].background[16].intensity 260 340.8 4.9 31.1% ↑
intensity experiments[wish_5_6].background[17].intensity 260 328.3 4.7 26.3% ↑
intensity experiments[wish_5_6].background[18].intensity 260 344.3 4.8 32.4% ↑
intensity experiments[wish_5_6].background[19].intensity 260 317.9 4.7 22.3% ↑
intensity experiments[wish_5_6].background[1].intensity 260 503 42 93.6% ↑
intensity experiments[wish_5_6].background[20].intensity 260 286.3 4.9 10.1% ↑
intensity experiments[wish_5_6].background[21].intensity 260 262.3 5.0 0.9% ↑
intensity experiments[wish_5_6].background[22].intensity 260 269.8 5.2 3.8% ↑
intensity experiments[wish_5_6].background[23].intensity 260 265.4 5.5 2.1% ↑
intensity experiments[wish_5_6].background[24].intensity 260 261.7 6.7 0.7% ↑
intensity experiments[wish_5_6].background[25].intensity 260 275.1 8.1 5.8% ↑
intensity experiments[wish_5_6].background[26].intensity 260 270.9 7.8 4.2% ↑
intensity experiments[wish_5_6].background[27].intensity 260 276.6 9.9 6.4% ↑
intensity experiments[wish_5_6].background[28].intensity 260 255 21 1.9% ↓
intensity experiments[wish_5_6].background[2].intensity 260 437 32 68.1% ↑
intensity experiments[wish_5_6].background[3].intensity 260 377 56 45.0% ↑
intensity experiments[wish_5_6].background[4].intensity 260 480 26 84.7% ↑
intensity experiments[wish_5_6].background[5].intensity 260 505 23 94.4% ↑
intensity experiments[wish_5_6].background[6].intensity 260 467 19 79.7% ↑
intensity experiments[wish_5_6].background[7].intensity 260 405 15 55.7% ↑
intensity experiments[wish_5_6].background[8].intensity 260 454 14 74.5% ↑
intensity experiments[wish_5_6].background[9].intensity 260 384 13 47.5% ↑
TOF linear, µs/Å experiments[wish_5_6].instrument.calib_d_to_tof_linear 2.08e4 2.077094e40.000023e4
TOF offset, µs experiments[wish_5_6].instrument.calib_d_to_tof_offset -11.29 -11.44 0.33 1.3% ↓
scale experiments[wish_5_6].linked_structures[ncaf].scale 33.13 30.983 0.098 6.5% ↓
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Peak asymmetry¶
Each bank's back-to-back exponentials, the terms its data determine; bank 1-10 keeps its instrument values.
In experiments/wish_2_9.edi, add () after the values the stage frees:
_peak.rise_alpha_0 0.053()
_peak.rise_alpha_1 0.031()
_peak.decay_beta_0 0.0061()
_peak.decay_beta_1 0.096()In experiments/wish_3_8.edi, add () after the values the stage frees:
_peak.rise_alpha_0 -0.016()
_peak.rise_alpha_1 0.16()
_peak.decay_beta_0 0.0069()
_peak.decay_beta_1 0.032()In experiments/wish_4_7.edi, add () after the values the stage frees:
_peak.rise_alpha_0 -0.015()
_peak.rise_alpha_1 0.16()
_peak.decay_beta_0 0.0074()
_peak.decay_beta_1 0.017()In experiments/wish_5_6.edi, add () after the values the stage frees:
_peak.rise_alpha_0 -0.012()
_peak.rise_alpha_1 0.14()
_peak.decay_beta_0 0.0077()
_peak.decay_beta_1 0.012()edi fit pd-neut-tof_ncaf-wish --verbosity full
python -m edi fit pd-neut-tof_ncaf-wish --verbosity full
edi fit: joint project pd-neut-tof_ncaf-wish, 5 banks (wish_1_10, wish_2_9, wish_3_8, wish_4_7, wish_5_6), 18973 pts fitted / 20475 loaded, 165 free
iter time (s) Rwp (%) reduced χ² change
13.97 31.24
1 0.306 11.96 22.90 26.7% ↓
2 0.545 11.20 20.09 12.3% ↓
3 0.795 10.85 18.85 6.1% ↓
4 1.038 10.62 18.05 4.2% ↓
5 1.271 10.44 17.45 3.3% ↓
6 1.492 10.34 17.11 1.9% ↓
7 1.719 10.29 16.95 0.9% ↓
8 1.991 10.26 16.86 0.6% ↓
9 2.208 10.24 16.80 0.3% ↓
10 2.442 10.24 16.78 0.1% ↓
11 2.655 10.23 16.77 0.1% ↓
12 2.866 10.23 16.77
13 3.112 10.23 16.77
14 3.377 10.23 16.77
15 3.645 10.23 16.77
16 3.911 10.23 16.77
17 4.216 10.23 16.77
done · converged · 17 iters · reduced χ² 16.77 · Rwp 10.23 % · 4.45 s
per-bank Rwp (%): wish_1_10 6.08 wish_2_9 9.21 wish_3_8 10.49 wish_4_7 10.60 wish_5_6 10.89
refined parameters (165 free):
name parameter start value s.u. change
intensity experiments[wish_1_10].background[10].intensity 230 230 24 0.1% ↑
intensity experiments[wish_1_10].background[11].intensity 255 255 17
intensity experiments[wish_1_10].background[12].intensity 246 246 15
intensity experiments[wish_1_10].background[13].intensity 224 224 12 0.2% ↓
intensity experiments[wish_1_10].background[14].intensity 258 258.0 9.8
intensity experiments[wish_1_10].background[15].intensity 247.3 247.3 6.8
intensity experiments[wish_1_10].background[16].intensity 227.2 227.2 5.4
intensity experiments[wish_1_10].background[17].intensity 236.8 236.8 4.3
intensity experiments[wish_1_10].background[18].intensity 226.7 226.7 3.8
intensity experiments[wish_1_10].background[19].intensity 223.4 223.4 3.8
intensity experiments[wish_1_10].background[20].intensity 219.8 219.8 3.7
intensity experiments[wish_1_10].background[21].intensity 223.6 223.6 2.8
intensity experiments[wish_1_10].background[22].intensity 216.6 216.6 2.7
intensity experiments[wish_1_10].background[23].intensity 216.8 216.8 3.2
intensity experiments[wish_1_10].background[24].intensity 213.5 213.5 3.5
intensity experiments[wish_1_10].background[25].intensity 216.2 216.2 3.9
intensity experiments[wish_1_10].background[26].intensity 213 213.0 4.4
intensity experiments[wish_1_10].background[27].intensity 212.4 212.4 5.2
intensity experiments[wish_1_10].background[28].intensity 212.6 212.6 6.0
intensity experiments[wish_1_10].background[29].intensity 211.3 211.3 7.3
intensity experiments[wish_1_10].background[2].intensity 110 108 89 2.0% ↓
intensity experiments[wish_1_10].background[30].intensity 211 211.0 9.0
intensity experiments[wish_1_10].background[31].intensity 223 223 12
intensity experiments[wish_1_10].background[32].intensity 210 210 16 0.2% ↑
intensity experiments[wish_1_10].background[33].intensity 222 222 23 0.1% ↑
intensity experiments[wish_1_10].background[34].intensity 255 255 35
intensity experiments[wish_1_10].background[35].intensity 120 120 46 0.3% ↓
intensity experiments[wish_1_10].background[3].intensity 161 161 59 0.2% ↓
intensity experiments[wish_1_10].background[4].intensity 120 120 58
intensity experiments[wish_1_10].background[5].intensity 322 322 70 0.1% ↑
intensity experiments[wish_1_10].background[6].intensity 259 259 47 0.2% ↑
intensity experiments[wish_1_10].background[7].intensity 234 234 48 0.2% ↓
intensity experiments[wish_1_10].background[8].intensity 229 229 40 0.1% ↓
intensity experiments[wish_1_10].background[9].intensity 239 239 30 0.1% ↓
TOF linear, µs/Å experiments[wish_1_10].instrument.calib_d_to_tof_linear 4.99e3 4.9851e3 0.0012e3
TOF offset, µs experiments[wish_1_10].instrument.calib_d_to_tof_offset 14.5 14.5 4.5 0.2% ↓
scale experiments[wish_1_10].linked_structures[ncaf].scale 30.36 30.36 0.34
intensity experiments[wish_2_9].background[10].intensity 286.9 264.8 4.1 7.7% ↓
intensity experiments[wish_2_9].background[11].intensity 284.6 272.7 4.0 4.2% ↓
intensity experiments[wish_2_9].background[12].intensity 267.7 259.5 2.9 3.1% ↓
intensity experiments[wish_2_9].background[13].intensity 259.4 250.8 2.4 3.3% ↓
intensity experiments[wish_2_9].background[14].intensity 251.7 239.1 2.2 5.0% ↓
intensity experiments[wish_2_9].background[15].intensity 232.1 227.6 2.1 1.9% ↓
intensity experiments[wish_2_9].background[16].intensity 222.7 217.4 2.6 2.4% ↓
intensity experiments[wish_2_9].background[17].intensity 219.9 220.7 3.4 0.3% ↑
intensity experiments[wish_2_9].background[18].intensity 227.1 222.8 4.7 1.9% ↓
intensity experiments[wish_2_9].background[19].intensity 218.4 220.0 6.4 0.7% ↑
intensity experiments[wish_2_9].background[1].intensity 125 104 61 16.8% ↓
intensity experiments[wish_2_9].background[20].intensity 220 219.5 9.7 0.2% ↓
intensity experiments[wish_2_9].background[21].intensity 219 219 17
intensity experiments[wish_2_9].background[22].intensity 164 164 41 0.1% ↑
intensity experiments[wish_2_9].background[2].intensity 222 193 46 13.1% ↓
intensity experiments[wish_2_9].background[3].intensity 348 308 32 11.4% ↓
intensity experiments[wish_2_9].background[4].intensity 391 367 20 6.0% ↓
intensity experiments[wish_2_9].background[5].intensity 355 320 15 9.8% ↓
intensity experiments[wish_2_9].background[6].intensity 345 323 12 6.4% ↓
intensity experiments[wish_2_9].background[7].intensity 393 335 10 14.8% ↓
intensity experiments[wish_2_9].background[8].intensity 417 387.7 7.9 7.0% ↓
intensity experiments[wish_2_9].background[9].intensity 404.8 357.2 5.7 11.8% ↓
TOF linear, µs/Å experiments[wish_2_9].instrument.calib_d_to_tof_linear 1.04e4 1.040108e40.000050e4 0.1% ↑
TOF offset, µs experiments[wish_2_9].instrument.calib_d_to_tof_offset 13.29 -2.61 0.95 119.7% ↓
scale experiments[wish_2_9].linked_structures[ncaf].scale 30.86 33.75 0.13 9.4% ↑
β₀ experiments[wish_2_9].peak.decay_beta_0 0.0061 0.005005 0.000046 17.9% ↓
β₁ experiments[wish_2_9].peak.decay_beta_1 0.096 0.0798 0.0017 16.8% ↓
α₀ experiments[wish_2_9].peak.rise_alpha_0 0.053 -0.00418 0.00054 107.9% ↓
α₁ experiments[wish_2_9].peak.rise_alpha_1 0.031 0.0815 0.0022 162.9% ↑
intensity experiments[wish_3_8].background[10].intensity 376.4 347.5 3.8 7.7% ↓
intensity experiments[wish_3_8].background[11].intensity 343.2 313.3 3.5 8.7% ↓
intensity experiments[wish_3_8].background[12].intensity 298.4 272.0 3.0 8.8% ↓
intensity experiments[wish_3_8].background[13].intensity 264.9 257.6 2.6 2.7% ↓
intensity experiments[wish_3_8].background[14].intensity 257 253.5 2.6 1.4% ↓
intensity experiments[wish_3_8].background[15].intensity 242.5 233.6 2.8 3.7% ↓
intensity experiments[wish_3_8].background[16].intensity 250.9 244.9 3.2 2.4% ↓
intensity experiments[wish_3_8].background[17].intensity 239.5 237.3 3.8 0.9% ↓
intensity experiments[wish_3_8].background[18].intensity 245.9 238.5 5.5 3.0% ↓
intensity experiments[wish_3_8].background[19].intensity 240 242.2 7.5 0.9% ↑
intensity experiments[wish_3_8].background[1].intensity 330 318 45 3.7% ↓
intensity experiments[wish_3_8].background[20].intensity 236 236 11 0.1% ↑
intensity experiments[wish_3_8].background[21].intensity 239 230 18 3.8% ↓
intensity experiments[wish_3_8].background[22].intensity 243 237 42 2.6% ↓
intensity experiments[wish_3_8].background[2].intensity 430 387 29 9.9% ↓
intensity experiments[wish_3_8].background[3].intensity 392 365 20 6.9% ↓
intensity experiments[wish_3_8].background[4].intensity 455 397 14 12.6% ↓
intensity experiments[wish_3_8].background[5].intensity 396 360.6 8.9 8.9% ↓
intensity experiments[wish_3_8].background[6].intensity 382 347.2 6.7 9.1% ↓
intensity experiments[wish_3_8].background[7].intensity 360.5 321.2 5.9 10.9% ↓
intensity experiments[wish_3_8].background[8].intensity 341.4 316.8 5.0 7.2% ↓
intensity experiments[wish_3_8].background[9].intensity 354.1 302.2 4.4 14.7% ↓
TOF linear, µs/Å experiments[wish_3_8].instrument.calib_d_to_tof_linear 1.51e4 1.510844e40.000037e4
TOF offset, µs experiments[wish_3_8].instrument.calib_d_to_tof_offset -10.68 -15.94 0.63 49.3% ↓
scale experiments[wish_3_8].linked_structures[ncaf].scale 31.56 34.145 0.089 8.2% ↑
β₀ experiments[wish_3_8].peak.decay_beta_0 0.0069 0.006021 0.000038 12.7% ↓
β₁ experiments[wish_3_8].peak.decay_beta_1 0.032 0.02170 0.00049 32.2% ↓
α₀ experiments[wish_3_8].peak.rise_alpha_0 -0.016 -0.00968 0.00040 39.5% ↑
α₁ experiments[wish_3_8].peak.rise_alpha_1 0.16 0.0967 0.0015 39.5% ↓
intensity experiments[wish_4_7].background[10].intensity 367.9 343.0 7.0 6.8% ↓
intensity experiments[wish_4_7].background[11].intensity 417.3 383.5 6.1 8.1% ↓
intensity experiments[wish_4_7].background[12].intensity 381.3 344.3 5.1 9.7% ↓
intensity experiments[wish_4_7].background[13].intensity 367.8 328.0 4.6 10.8% ↓
intensity experiments[wish_4_7].background[14].intensity 350.8 325.5 4.1 7.2% ↓
intensity experiments[wish_4_7].background[15].intensity 306.9 279.5 4.0 8.9% ↓
intensity experiments[wish_4_7].background[16].intensity 402.7 343.0 4.8 14.8% ↓
intensity experiments[wish_4_7].background[17].intensity 328.9 315.6 3.8 4.0% ↓
intensity experiments[wish_4_7].background[18].intensity 330 303.1 3.2 8.2% ↓
intensity experiments[wish_4_7].background[19].intensity 264.5 251.2 3.0 5.0% ↓
intensity experiments[wish_4_7].background[1].intensity 378 369 51 2.4% ↓
intensity experiments[wish_4_7].background[20].intensity 268.3 262.3 3.6 2.2% ↓
intensity experiments[wish_4_7].background[21].intensity 252.8 245.8 3.8 2.8% ↓
intensity experiments[wish_4_7].background[22].intensity 264.7 263.7 3.6 0.4% ↓
intensity experiments[wish_4_7].background[23].intensity 258.7 249.7 3.9 3.5% ↓
intensity experiments[wish_4_7].background[24].intensity 263.5 259.9 4.7 1.4% ↓
intensity experiments[wish_4_7].background[25].intensity 262.2 260.3 5.9 0.7% ↓
intensity experiments[wish_4_7].background[26].intensity 255 249.5 7.7 2.1% ↓
intensity experiments[wish_4_7].background[27].intensity 264 255 14 3.4% ↓
intensity experiments[wish_4_7].background[28].intensity 238 244 35 2.4% ↑
intensity experiments[wish_4_7].background[2].intensity 452 424 37 6.1% ↓
intensity experiments[wish_4_7].background[3].intensity 419 401 28 4.2% ↓
intensity experiments[wish_4_7].background[4].intensity 476 416 24 12.5% ↓
intensity experiments[wish_4_7].background[5].intensity 493 453 18 8.1% ↓
intensity experiments[wish_4_7].background[6].intensity 411 375 14 8.7% ↓
intensity experiments[wish_4_7].background[7].intensity 445 395 13 11.2% ↓
intensity experiments[wish_4_7].background[8].intensity 399 364 11 8.9% ↓
intensity experiments[wish_4_7].background[9].intensity 492 395 11 19.7% ↓
TOF linear, µs/Å experiments[wish_4_7].instrument.calib_d_to_tof_linear 1.87e4 1.866337e40.000033e4
TOF offset, µs experiments[wish_4_7].instrument.calib_d_to_tof_offset -13.16 -19.14 0.52 45.5% ↓
scale experiments[wish_4_7].linked_structures[ncaf].scale 30.877 33.523 0.084 8.6% ↑
β₀ experiments[wish_4_7].peak.decay_beta_0 0.0074 0.006578 0.000033 11.1% ↓
β₁ experiments[wish_4_7].peak.decay_beta_1 0.017 0.00936 0.00024 45.0% ↓
α₀ experiments[wish_4_7].peak.rise_alpha_0 -0.015 -0.01025 0.00053 31.7% ↑
α₁ experiments[wish_4_7].peak.rise_alpha_1 0.16 0.1018 0.0016 36.4% ↓
intensity experiments[wish_5_6].background[10].intensity 474 371 13 21.7% ↓
intensity experiments[wish_5_6].background[11].intensity 465 391.2 8.9 15.9% ↓
intensity experiments[wish_5_6].background[12].intensity 361.8 337.4 5.8 6.7% ↓
intensity experiments[wish_5_6].background[13].intensity 414.5 381.7 5.3 7.9% ↓
intensity experiments[wish_5_6].background[14].intensity 378.4 344.1 4.4 9.1% ↓
intensity experiments[wish_5_6].background[15].intensity 366.1 329.5 3.9 10.0% ↓
intensity experiments[wish_5_6].background[16].intensity 340.8 318.7 3.6 6.5% ↓
intensity experiments[wish_5_6].background[17].intensity 328.3 289.3 3.5 11.9% ↓
intensity experiments[wish_5_6].background[18].intensity 344.3 323.9 3.5 5.9% ↓
intensity experiments[wish_5_6].background[19].intensity 317.9 298.7 3.4 6.0% ↓
intensity experiments[wish_5_6].background[1].intensity 503 475 31 5.6% ↓
intensity experiments[wish_5_6].background[20].intensity 286.3 266.2 3.6 7.0% ↓
intensity experiments[wish_5_6].background[21].intensity 262.3 254.7 3.7 2.9% ↓
intensity experiments[wish_5_6].background[22].intensity 269.8 264.2 3.8 2.1% ↓
intensity experiments[wish_5_6].background[23].intensity 265.4 260.2 4.1 2.0% ↓
intensity experiments[wish_5_6].background[24].intensity 261.7 261.9 4.9 0.1% ↑
intensity experiments[wish_5_6].background[25].intensity 275.1 262.0 6.0 4.8% ↓
intensity experiments[wish_5_6].background[26].intensity 270.9 269.8 5.8 0.4% ↓
intensity experiments[wish_5_6].background[27].intensity 276.6 271.5 7.3 1.8% ↓
intensity experiments[wish_5_6].background[28].intensity 255 259 16 1.7% ↑
intensity experiments[wish_5_6].background[2].intensity 437 412 23 5.7% ↓
intensity experiments[wish_5_6].background[3].intensity 377 377 41
intensity experiments[wish_5_6].background[4].intensity 480 435 19 9.3% ↓
intensity experiments[wish_5_6].background[5].intensity 505 446 17 11.8% ↓
intensity experiments[wish_5_6].background[6].intensity 467 427 14 8.5% ↓
intensity experiments[wish_5_6].background[7].intensity 405 372 11 8.1% ↓
intensity experiments[wish_5_6].background[8].intensity 454 394 10 13.2% ↓
intensity experiments[wish_5_6].background[9].intensity 384 377.7 9.4 1.6% ↓
TOF linear, µs/Å experiments[wish_5_6].instrument.calib_d_to_tof_linear 2.08e4 2.077510e40.000031e4
TOF offset, µs experiments[wish_5_6].instrument.calib_d_to_tof_offset -11.44 -16.64 0.46 45.5% ↓
scale experiments[wish_5_6].linked_structures[ncaf].scale 30.983 33.583 0.083 8.4% ↑
β₀ experiments[wish_5_6].peak.decay_beta_0 0.0077 0.006825 0.000031 11.4% ↓
β₁ experiments[wish_5_6].peak.decay_beta_1 0.012 0.00599 0.00017 50.1% ↓
α₀ experiments[wish_5_6].peak.rise_alpha_0 -0.012 -0.00907 0.00073 24.4% ↑
α₁ experiments[wish_5_6].peak.rise_alpha_1 0.14 0.0991 0.0018 29.2% ↓
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Gaussian widths¶
The Gaussian width terms the banks' data determine.
In experiments/wish_2_9.edi, add () after the values the stage frees:
_peak.broad_gauss_sigma_1 34()
_peak.broad_gauss_sigma_2 11()In experiments/wish_3_8.edi, add () after the values the stage frees:
_peak.broad_gauss_sigma_1 30()
_peak.broad_gauss_sigma_2 8.3()In experiments/wish_4_7.edi, add () after the values the stage frees:
_peak.broad_gauss_sigma_1 14()
_peak.broad_gauss_sigma_2 8.9()In experiments/wish_5_6.edi, add () after the values the stage frees:
_peak.broad_gauss_sigma_2 7.7()edi fit pd-neut-tof_ncaf-wish --verbosity full
python -m edi fit pd-neut-tof_ncaf-wish --verbosity full
edi fit: joint project pd-neut-tof_ncaf-wish, 5 banks (wish_1_10, wish_2_9, wish_3_8, wish_4_7, wish_5_6), 18973 pts fitted / 20475 loaded, 172 free
iter time (s) Rwp (%) reduced χ² change
10.23 16.78
1 0.343 10.02 16.09 4.1% ↓
2 0.601 10.00 16.03 0.4% ↓
3 0.855 10.00 16.02
4 1.120 10.00 16.02
5 1.417 10.00 16.02
6 1.710 10.00 16.02
7 1.985 10.00 16.02
8 2.261 10.00 16.02
9 2.567 10.00 16.02
10 2.847 10.00 16.01
11 3.094 9.99 16.00 0.1% ↓
12 3.354 9.99 15.98 0.2% ↓
13 3.628 9.98 15.96 0.1% ↓
14 3.851 9.97 15.93 0.2% ↓
15 4.089 9.97 15.93
16 4.435 9.97 15.93
done · converged · 16 iters · reduced χ² 15.93 · Rwp 9.97 % · 4.71 s
per-bank Rwp (%): wish_1_10 6.08 wish_2_9 8.65 wish_3_8 10.15 wish_4_7 10.36 wish_5_6 10.77
refined parameters (172 free):
name parameter start value s.u. change
intensity experiments[wish_1_10].background[10].intensity 230 230 24 0.1% ↑
intensity experiments[wish_1_10].background[11].intensity 255 255 17
intensity experiments[wish_1_10].background[12].intensity 246 246 15
intensity experiments[wish_1_10].background[13].intensity 224 224 12 0.2% ↓
intensity experiments[wish_1_10].background[14].intensity 258 258.0 9.5
intensity experiments[wish_1_10].background[15].intensity 247.3 247.3 6.6
intensity experiments[wish_1_10].background[16].intensity 227.2 227.2 5.3
intensity experiments[wish_1_10].background[17].intensity 236.8 236.8 4.2
intensity experiments[wish_1_10].background[18].intensity 226.7 226.7 3.7
intensity experiments[wish_1_10].background[19].intensity 223.4 223.4 3.7
intensity experiments[wish_1_10].background[20].intensity 219.8 219.8 3.6
intensity experiments[wish_1_10].background[21].intensity 223.6 223.6 2.7
intensity experiments[wish_1_10].background[22].intensity 216.6 216.6 2.7
intensity experiments[wish_1_10].background[23].intensity 216.8 216.8 3.1
intensity experiments[wish_1_10].background[24].intensity 213.5 213.5 3.4
intensity experiments[wish_1_10].background[25].intensity 216.2 216.2 3.8
intensity experiments[wish_1_10].background[26].intensity 213 213.0 4.3
intensity experiments[wish_1_10].background[27].intensity 212.4 212.4 5.1
intensity experiments[wish_1_10].background[28].intensity 212.6 212.6 5.9
intensity experiments[wish_1_10].background[29].intensity 211.3 211.3 7.1
intensity experiments[wish_1_10].background[2].intensity 108 108 86 0.2% ↓
intensity experiments[wish_1_10].background[30].intensity 211 211.0 8.8
intensity experiments[wish_1_10].background[31].intensity 223 223 12
intensity experiments[wish_1_10].background[32].intensity 210 210 15 0.2% ↑
intensity experiments[wish_1_10].background[33].intensity 222 222 23 0.1% ↑
intensity experiments[wish_1_10].background[34].intensity 255 255 35
intensity experiments[wish_1_10].background[35].intensity 120 120 45 0.3% ↓
intensity experiments[wish_1_10].background[3].intensity 161 161 58 0.2% ↓
intensity experiments[wish_1_10].background[4].intensity 120 120 56
intensity experiments[wish_1_10].background[5].intensity 322 322 68 0.1% ↑
intensity experiments[wish_1_10].background[6].intensity 259 259 46 0.2% ↑
intensity experiments[wish_1_10].background[7].intensity 234 234 47 0.2% ↓
intensity experiments[wish_1_10].background[8].intensity 229 229 39 0.1% ↓
intensity experiments[wish_1_10].background[9].intensity 239 239 29 0.1% ↓
TOF linear, µs/Å experiments[wish_1_10].instrument.calib_d_to_tof_linear 4.99e3 4.9851e3 0.0012e3
TOF offset, µs experiments[wish_1_10].instrument.calib_d_to_tof_offset 14.5 14.5 4.3 0.2% ↓
scale experiments[wish_1_10].linked_structures[ncaf].scale 30.36 30.36 0.33
intensity experiments[wish_2_9].background[10].intensity 264.8 268.7 4.0 1.5% ↑
intensity experiments[wish_2_9].background[11].intensity 272.7 275.1 3.9 0.9% ↑
intensity experiments[wish_2_9].background[12].intensity 259.5 260.9 2.9 0.5% ↑
intensity experiments[wish_2_9].background[13].intensity 250.8 252.7 2.4 0.8% ↑
intensity experiments[wish_2_9].background[14].intensity 239.1 241.9 2.2 1.2% ↑
intensity experiments[wish_2_9].background[15].intensity 227.6 227.8 2.1 0.1% ↑
intensity experiments[wish_2_9].background[16].intensity 217.4 217.5 2.5 0.1% ↑
intensity experiments[wish_2_9].background[17].intensity 220.7 220.4 3.3 0.1% ↓
intensity experiments[wish_2_9].background[18].intensity 222.8 221.4 4.6 0.6% ↓
intensity experiments[wish_2_9].background[19].intensity 220 220.6 6.2 0.3% ↑
intensity experiments[wish_2_9].background[1].intensity 104 96 59 7.5% ↓
intensity experiments[wish_2_9].background[20].intensity 219.5 219.3 9.5 0.1% ↓
intensity experiments[wish_2_9].background[21].intensity 219 219 17
intensity experiments[wish_2_9].background[22].intensity 164 164 40 0.1% ↑
intensity experiments[wish_2_9].background[2].intensity 193 205 45 6.3% ↑
intensity experiments[wish_2_9].background[3].intensity 308 278 32 9.7% ↓
intensity experiments[wish_2_9].background[4].intensity 367 359 19 2.1% ↓
intensity experiments[wish_2_9].background[5].intensity 320 315 14 1.4% ↓
intensity experiments[wish_2_9].background[6].intensity 323 322 12 0.3% ↓
intensity experiments[wish_2_9].background[7].intensity 335 339.4 9.8 1.3% ↑
intensity experiments[wish_2_9].background[8].intensity 387.7 391.8 7.7 1.1% ↑
intensity experiments[wish_2_9].background[9].intensity 357.2 367.3 5.6 2.8% ↑
TOF linear, µs/Å experiments[wish_2_9].instrument.calib_d_to_tof_linear 1.04e4 1.038768e40.000066e4 0.1% ↓
TOF offset, µs experiments[wish_2_9].instrument.calib_d_to_tof_offset -2.61 19.5 1.5 847.6% ↑
scale experiments[wish_2_9].linked_structures[ncaf].scale 33.75 33.52 0.12 0.7% ↓
σ₁², µs²/Ų experiments[wish_2_9].peak.broad_gauss_sigma_1 34 52 14 51.5% ↑
σ₂², µs²/Å⁴ experiments[wish_2_9].peak.broad_gauss_sigma_2 11 25.73 0.99 133.9% ↑
β₀ experiments[wish_2_9].peak.decay_beta_0 0.005005 0.005370 0.000061 7.3% ↑
β₁ experiments[wish_2_9].peak.decay_beta_1 0.0798 0.0797 0.0021 0.1% ↓
α₀ experiments[wish_2_9].peak.rise_alpha_0 -0.00418 0.0573 0.0049 1.47e3 % ↑
α₁ experiments[wish_2_9].peak.rise_alpha_1 0.0815 -0.0185 0.0064 122.7% ↓
intensity experiments[wish_3_8].background[10].intensity 347.5 351.5 3.7 1.2% ↑
intensity experiments[wish_3_8].background[11].intensity 313.3 318.4 3.4 1.6% ↑
intensity experiments[wish_3_8].background[12].intensity 272 275.8 3.0 1.4% ↑
intensity experiments[wish_3_8].background[13].intensity 257.6 258.5 2.6 0.4% ↑
intensity experiments[wish_3_8].background[14].intensity 253.5 253.7 2.6 0.1% ↑
intensity experiments[wish_3_8].background[15].intensity 233.6 234.9 2.7 0.6% ↑
intensity experiments[wish_3_8].background[16].intensity 244.9 245.4 3.1 0.2% ↑
intensity experiments[wish_3_8].background[17].intensity 237.3 237.5 3.7 0.1% ↑
intensity experiments[wish_3_8].background[18].intensity 238.5 238.6 5.4
intensity experiments[wish_3_8].background[19].intensity 242.2 242.3 7.3
intensity experiments[wish_3_8].background[1].intensity 318 319 44 0.4% ↑
intensity experiments[wish_3_8].background[20].intensity 236 236 11 0.2% ↓
intensity experiments[wish_3_8].background[21].intensity 230 234 18 1.7% ↑
intensity experiments[wish_3_8].background[22].intensity 237 234 41 1.2% ↓
intensity experiments[wish_3_8].background[2].intensity 387 388 28 0.2% ↑
intensity experiments[wish_3_8].background[3].intensity 365 365 19 0.1% ↓
intensity experiments[wish_3_8].background[4].intensity 397 397 14 0.1% ↑
intensity experiments[wish_3_8].background[5].intensity 360.6 360.3 8.6 0.1% ↓
intensity experiments[wish_3_8].background[6].intensity 347.2 348.1 6.5 0.2% ↑
intensity experiments[wish_3_8].background[7].intensity 321.2 322.3 5.8 0.4% ↑
intensity experiments[wish_3_8].background[8].intensity 316.8 318.3 4.8 0.5% ↑
intensity experiments[wish_3_8].background[9].intensity 302.2 307.5 4.3 1.7% ↑
TOF linear, µs/Å experiments[wish_3_8].instrument.calib_d_to_tof_linear 1.51e4 1.510705e40.000044e4
TOF offset, µs experiments[wish_3_8].instrument.calib_d_to_tof_offset -15.94 -16.31 0.69 2.3% ↓
scale experiments[wish_3_8].linked_structures[ncaf].scale 34.145 33.985 0.087 0.5% ↓
σ₁², µs²/Ų experiments[wish_3_8].peak.broad_gauss_sigma_1 30 55.4 7.1 84.7% ↑
σ₂², µs²/Å⁴ experiments[wish_3_8].peak.broad_gauss_sigma_2 8.3 18.5 1.1 122.8% ↑
β₀ experiments[wish_3_8].peak.decay_beta_0 0.006021 0.006318 0.000043 4.9% ↑
β₁ experiments[wish_3_8].peak.decay_beta_1 0.0217 0.02048 0.00053 5.6% ↓
α₀ experiments[wish_3_8].peak.rise_alpha_0 -0.00968 -0.01093 0.00087 12.9% ↓
α₁ experiments[wish_3_8].peak.rise_alpha_1 0.0967 0.1185 0.0038 22.6% ↑
intensity experiments[wish_4_7].background[10].intensity 343 343.2 6.8 0.1% ↑
intensity experiments[wish_4_7].background[11].intensity 383.5 384.7 6.0 0.3% ↑
intensity experiments[wish_4_7].background[12].intensity 344.3 345.9 5.0 0.5% ↑
intensity experiments[wish_4_7].background[13].intensity 328 329.8 4.5 0.5% ↑
intensity experiments[wish_4_7].background[14].intensity 325.5 327.4 4.0 0.6% ↑
intensity experiments[wish_4_7].background[15].intensity 279.5 281.4 3.9 0.7% ↑
intensity experiments[wish_4_7].background[16].intensity 343 349.7 4.7 1.9% ↑
intensity experiments[wish_4_7].background[17].intensity 315.6 317.4 3.7 0.6% ↑
intensity experiments[wish_4_7].background[18].intensity 303.1 306.7 3.1 1.2% ↑
intensity experiments[wish_4_7].background[19].intensity 251.2 252.5 3.0 0.5% ↑
intensity experiments[wish_4_7].background[1].intensity 369 370 49 0.3% ↑
intensity experiments[wish_4_7].background[20].intensity 262.3 262.7 3.5 0.2% ↑
intensity experiments[wish_4_7].background[21].intensity 245.8 246.3 3.7 0.2% ↑
intensity experiments[wish_4_7].background[22].intensity 263.7 263.5 3.5 0.1% ↓
intensity experiments[wish_4_7].background[23].intensity 249.7 250.4 3.8 0.3% ↑
intensity experiments[wish_4_7].background[24].intensity 259.9 260.0 4.6
intensity experiments[wish_4_7].background[25].intensity 260.3 260.2 5.7
intensity experiments[wish_4_7].background[26].intensity 249.5 250.0 7.5 0.2% ↑
intensity experiments[wish_4_7].background[27].intensity 255 254 14 0.3% ↓
intensity experiments[wish_4_7].background[28].intensity 244 244 34 0.1% ↑
intensity experiments[wish_4_7].background[2].intensity 424 425 37 0.3% ↑
intensity experiments[wish_4_7].background[3].intensity 401 402 28 0.2% ↑
intensity experiments[wish_4_7].background[4].intensity 416 417 23 0.2% ↑
intensity experiments[wish_4_7].background[5].intensity 453 453 18
intensity experiments[wish_4_7].background[6].intensity 375 375 14 0.1% ↑
intensity experiments[wish_4_7].background[7].intensity 395 395 12 0.1% ↓
intensity experiments[wish_4_7].background[8].intensity 364 364 11 0.1% ↑
intensity experiments[wish_4_7].background[9].intensity 395 397 11 0.4% ↑
TOF linear, µs/Å experiments[wish_4_7].instrument.calib_d_to_tof_linear 1.87e4 1.866214e40.000039e4
TOF offset, µs experiments[wish_4_7].instrument.calib_d_to_tof_offset -19.14 -19.00 0.56 0.7% ↑
scale experiments[wish_4_7].linked_structures[ncaf].scale 33.523 33.405 0.082 0.4% ↓
σ₁², µs²/Ų experiments[wish_4_7].peak.broad_gauss_sigma_1 14 21.7 5.6 55.0% ↑
σ₂², µs²/Å⁴ experiments[wish_4_7].peak.broad_gauss_sigma_2 8.9 19.7 1.2 121.0% ↑
β₀ experiments[wish_4_7].peak.decay_beta_0 0.006578 0.006780 0.000036 3.1% ↑
β₁ experiments[wish_4_7].peak.decay_beta_1 0.00936 0.00888 0.00025 5.1% ↓
α₀ experiments[wish_4_7].peak.rise_alpha_0 -0.01025 -0.0095 0.0011 7.1% ↑
α₁ experiments[wish_4_7].peak.rise_alpha_1 0.1018 0.1155 0.0034 13.4% ↑
intensity experiments[wish_5_6].background[10].intensity 371 371 12
intensity experiments[wish_5_6].background[11].intensity 391.2 392.4 8.7 0.3% ↑
intensity experiments[wish_5_6].background[12].intensity 337.4 337.7 5.7 0.1% ↑
intensity experiments[wish_5_6].background[13].intensity 381.7 382.5 5.2 0.2% ↑
intensity experiments[wish_5_6].background[14].intensity 344.1 345.2 4.3 0.3% ↑
intensity experiments[wish_5_6].background[15].intensity 329.5 330.8 3.8 0.4% ↑
intensity experiments[wish_5_6].background[16].intensity 318.7 319.8 3.5 0.3% ↑
intensity experiments[wish_5_6].background[17].intensity 289.3 291.9 3.5 0.9% ↑
intensity experiments[wish_5_6].background[18].intensity 323.9 325.7 3.4 0.5% ↑
intensity experiments[wish_5_6].background[19].intensity 298.7 300.5 3.4 0.6% ↑
intensity experiments[wish_5_6].background[1].intensity 475 475 30
intensity experiments[wish_5_6].background[20].intensity 266.2 267.7 3.5 0.6% ↑
intensity experiments[wish_5_6].background[21].intensity 254.7 255.1 3.6 0.1% ↑
intensity experiments[wish_5_6].background[22].intensity 264.2 264.4 3.7 0.1% ↑
intensity experiments[wish_5_6].background[23].intensity 260.2 260.3 4.0
intensity experiments[wish_5_6].background[24].intensity 261.9 261.8 4.8 0.1% ↓
intensity experiments[wish_5_6].background[25].intensity 262 262.8 5.8 0.3% ↑
intensity experiments[wish_5_6].background[26].intensity 269.8 269.7 5.6
intensity experiments[wish_5_6].background[27].intensity 271.5 271.5 7.1
intensity experiments[wish_5_6].background[28].intensity 259 259 15 0.2% ↑
intensity experiments[wish_5_6].background[2].intensity 412 412 23 0.1% ↑
intensity experiments[wish_5_6].background[3].intensity 377 377 40
intensity experiments[wish_5_6].background[4].intensity 435 435 19
intensity experiments[wish_5_6].background[5].intensity 446 445 17 0.2% ↓
intensity experiments[wish_5_6].background[6].intensity 427 428 14 0.1% ↑
intensity experiments[wish_5_6].background[7].intensity 372 372 11
intensity experiments[wish_5_6].background[8].intensity 394 394.1 9.8
intensity experiments[wish_5_6].background[9].intensity 377.7 378.5 9.2 0.2% ↑
TOF linear, µs/Å experiments[wish_5_6].instrument.calib_d_to_tof_linear 2.08e4 2.077460e40.000035e4
TOF offset, µs experiments[wish_5_6].instrument.calib_d_to_tof_offset -16.64 -16.72 0.50 0.5% ↓
scale experiments[wish_5_6].linked_structures[ncaf].scale 33.583 33.506 0.081 0.2% ↓
σ₂², µs²/Å⁴ experiments[wish_5_6].peak.broad_gauss_sigma_2 7.7 15.41 0.79 100.2% ↑
β₀ experiments[wish_5_6].peak.decay_beta_0 0.006825 0.006956 0.000033 1.9% ↑
β₁ experiments[wish_5_6].peak.decay_beta_1 0.00599 0.00573 0.00016 4.3% ↓
α₀ experiments[wish_5_6].peak.rise_alpha_0 -0.00907 -0.0075 0.0011 17.7% ↑
α₁ experiments[wish_5_6].peak.rise_alpha_1 0.0991 0.1037 0.0023 4.6% ↑
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Lorentzian width¶
Bank 2-9's Lorentzian term.
In experiments/wish_2_9.edi, add () after the values the stage frees:
_peak.broad_lorentz_gamma_1 1()edi fit pd-neut-tof_ncaf-wish --verbosity full
python -m edi fit pd-neut-tof_ncaf-wish --verbosity full
edi fit: joint project pd-neut-tof_ncaf-wish, 5 banks (wish_1_10, wish_2_9, wish_3_8, wish_4_7, wish_5_6), 18973 pts fitted / 20475 loaded, 173 free
iter time (s) Rwp (%) reduced χ² change
9.97 15.93
1 0.505 9.97 15.93
done · converged · 1 iters · reduced χ² 15.93 · Rwp 9.97 % · 0.81 s
per-bank Rwp (%): wish_1_10 6.08 wish_2_9 8.65 wish_3_8 10.15 wish_4_7 10.36 wish_5_6 10.77
refined parameters (173 free):
name parameter start value s.u. change
intensity experiments[wish_1_10].background[10].intensity 230 230 24 0.1% ↑
intensity experiments[wish_1_10].background[11].intensity 255 255 17
intensity experiments[wish_1_10].background[12].intensity 246 246 15
intensity experiments[wish_1_10].background[13].intensity 224 224 12 0.2% ↓
intensity experiments[wish_1_10].background[14].intensity 258 258.0 9.5
intensity experiments[wish_1_10].background[15].intensity 247.3 247.3 6.6
intensity experiments[wish_1_10].background[16].intensity 227.2 227.2 5.3
intensity experiments[wish_1_10].background[17].intensity 236.8 236.8 4.2
intensity experiments[wish_1_10].background[18].intensity 226.7 226.7 3.7
intensity experiments[wish_1_10].background[19].intensity 223.4 223.4 3.7
intensity experiments[wish_1_10].background[20].intensity 219.8 219.8 3.6
intensity experiments[wish_1_10].background[21].intensity 223.6 223.6 2.7
intensity experiments[wish_1_10].background[22].intensity 216.6 216.6 2.7
intensity experiments[wish_1_10].background[23].intensity 216.8 216.8 3.1
intensity experiments[wish_1_10].background[24].intensity 213.5 213.5 3.4
intensity experiments[wish_1_10].background[25].intensity 216.2 216.2 3.8
intensity experiments[wish_1_10].background[26].intensity 213 213.0 4.3
intensity experiments[wish_1_10].background[27].intensity 212.4 212.4 5.1
intensity experiments[wish_1_10].background[28].intensity 212.6 212.6 5.9
intensity experiments[wish_1_10].background[29].intensity 211.3 211.3 7.1
intensity experiments[wish_1_10].background[2].intensity 108 108 86 0.2% ↓
intensity experiments[wish_1_10].background[30].intensity 211 211.0 8.8
intensity experiments[wish_1_10].background[31].intensity 223 223 12
intensity experiments[wish_1_10].background[32].intensity 210 210 15 0.2% ↑
intensity experiments[wish_1_10].background[33].intensity 222 222 23 0.1% ↑
intensity experiments[wish_1_10].background[34].intensity 255 255 35
intensity experiments[wish_1_10].background[35].intensity 120 120 45 0.3% ↓
intensity experiments[wish_1_10].background[3].intensity 161 161 58 0.2% ↓
intensity experiments[wish_1_10].background[4].intensity 120 120 56
intensity experiments[wish_1_10].background[5].intensity 322 322 68 0.1% ↑
intensity experiments[wish_1_10].background[6].intensity 259 259 46 0.2% ↑
intensity experiments[wish_1_10].background[7].intensity 234 234 47 0.2% ↓
intensity experiments[wish_1_10].background[8].intensity 229 229 39 0.1% ↓
intensity experiments[wish_1_10].background[9].intensity 239 239 29 0.1% ↓
TOF linear, µs/Å experiments[wish_1_10].instrument.calib_d_to_tof_linear 4.99e3 4.9851e3 0.0012e3
TOF offset, µs experiments[wish_1_10].instrument.calib_d_to_tof_offset 14.5 14.5 4.3 0.2% ↓
scale experiments[wish_1_10].linked_structures[ncaf].scale 30.36 30.36 0.33
intensity experiments[wish_2_9].background[10].intensity 268.7 268.6 4.0
intensity experiments[wish_2_9].background[11].intensity 275.1 275.1 3.9
intensity experiments[wish_2_9].background[12].intensity 260.9 260.8 2.9
intensity experiments[wish_2_9].background[13].intensity 252.7 252.6 2.4
intensity experiments[wish_2_9].background[14].intensity 241.9 241.9 2.2
intensity experiments[wish_2_9].background[15].intensity 227.8 227.8 2.1
intensity experiments[wish_2_9].background[16].intensity 217.5 217.5 2.5
intensity experiments[wish_2_9].background[17].intensity 220.4 220.4 3.3
intensity experiments[wish_2_9].background[18].intensity 221.4 221.4 4.6
intensity experiments[wish_2_9].background[19].intensity 220.6 220.6 6.2
intensity experiments[wish_2_9].background[1].intensity 96 96 59 0.1% ↑
intensity experiments[wish_2_9].background[20].intensity 219.3 219.3 9.5
intensity experiments[wish_2_9].background[21].intensity 219 219 17
intensity experiments[wish_2_9].background[22].intensity 164 164 40 0.1% ↑
intensity experiments[wish_2_9].background[2].intensity 205 205 45
intensity experiments[wish_2_9].background[3].intensity 278 278 32
intensity experiments[wish_2_9].background[4].intensity 359 359 19
intensity experiments[wish_2_9].background[5].intensity 315 315 14 0.1% ↑
intensity experiments[wish_2_9].background[6].intensity 322 322 12
intensity experiments[wish_2_9].background[7].intensity 339.4 339 10 0.1% ↓
intensity experiments[wish_2_9].background[8].intensity 391.8 391.6 7.9 0.1% ↓
intensity experiments[wish_2_9].background[9].intensity 367.3 367.0 6.0 0.1% ↓
TOF linear, µs/Å experiments[wish_2_9].instrument.calib_d_to_tof_linear 1.04e4 1.038768e40.000067e4
TOF offset, µs experiments[wish_2_9].instrument.calib_d_to_tof_offset 19.5 19.5 1.5 0.1% ↓
scale experiments[wish_2_9].linked_structures[ncaf].scale 33.52 33.53 0.16
σ₁², µs²/Ų experiments[wish_2_9].peak.broad_gauss_sigma_1 52 51 14 1.1% ↓
σ₂², µs²/Å⁴ experiments[wish_2_9].peak.broad_gauss_sigma_2 25.73 25.7 1.1 0.3% ↓
γ₁, µs/Å experiments[wish_2_9].peak.broad_lorentz_gamma_1 1 1.08 0.68 8.2% ↑
β₀ experiments[wish_2_9].peak.decay_beta_0 0.00537 0.005372 0.000063
β₁ experiments[wish_2_9].peak.decay_beta_1 0.0797 0.0798 0.0022 0.1% ↑
α₀ experiments[wish_2_9].peak.rise_alpha_0 0.0573 0.0575 0.0055 0.4% ↑
α₁ experiments[wish_2_9].peak.rise_alpha_1 -0.0185 -0.0186 0.0066 0.7% ↓
intensity experiments[wish_3_8].background[10].intensity 351.5 351.5 3.7
intensity experiments[wish_3_8].background[11].intensity 318.4 318.4 3.4
intensity experiments[wish_3_8].background[12].intensity 275.8 275.8 3.0
intensity experiments[wish_3_8].background[13].intensity 258.5 258.5 2.6
intensity experiments[wish_3_8].background[14].intensity 253.7 253.7 2.6
intensity experiments[wish_3_8].background[15].intensity 234.9 234.9 2.7
intensity experiments[wish_3_8].background[16].intensity 245.4 245.4 3.1
intensity experiments[wish_3_8].background[17].intensity 237.5 237.5 3.7
intensity experiments[wish_3_8].background[18].intensity 238.6 238.6 5.4
intensity experiments[wish_3_8].background[19].intensity 242.3 242.3 7.3
intensity experiments[wish_3_8].background[1].intensity 319 319 44 0.1% ↑
intensity experiments[wish_3_8].background[20].intensity 236 236 11 0.2% ↓
intensity experiments[wish_3_8].background[21].intensity 234 234 18 0.1% ↓
intensity experiments[wish_3_8].background[22].intensity 234 234 41
intensity experiments[wish_3_8].background[2].intensity 388 388 28
intensity experiments[wish_3_8].background[3].intensity 365 365 19 0.1% ↓
intensity experiments[wish_3_8].background[4].intensity 397 397 14 0.1% ↑
intensity experiments[wish_3_8].background[5].intensity 360.3 360.3 8.6
intensity experiments[wish_3_8].background[6].intensity 348.1 348.1 6.5
intensity experiments[wish_3_8].background[7].intensity 322.3 322.3 5.8
intensity experiments[wish_3_8].background[8].intensity 318.3 318.3 4.8
intensity experiments[wish_3_8].background[9].intensity 307.5 307.5 4.3
TOF linear, µs/Å experiments[wish_3_8].instrument.calib_d_to_tof_linear 1.51e4 1.510705e40.000044e4
TOF offset, µs experiments[wish_3_8].instrument.calib_d_to_tof_offset -16.31 -16.31 0.69
scale experiments[wish_3_8].linked_structures[ncaf].scale 33.985 33.985 0.087
σ₁², µs²/Ų experiments[wish_3_8].peak.broad_gauss_sigma_1 55.4 55.4 7.1
σ₂², µs²/Å⁴ experiments[wish_3_8].peak.broad_gauss_sigma_2 18.5 18.5 1.1
β₀ experiments[wish_3_8].peak.decay_beta_0 0.006318 0.006318 0.000043
β₁ experiments[wish_3_8].peak.decay_beta_1 0.02048 0.02048 0.00053
α₀ experiments[wish_3_8].peak.rise_alpha_0 -0.01093 -0.01093 0.00087
α₁ experiments[wish_3_8].peak.rise_alpha_1 0.1185 0.1185 0.0038
intensity experiments[wish_4_7].background[10].intensity 343.2 343.2 6.8
intensity experiments[wish_4_7].background[11].intensity 384.7 384.7 6.0
intensity experiments[wish_4_7].background[12].intensity 345.9 345.9 5.0
intensity experiments[wish_4_7].background[13].intensity 329.8 329.8 4.5
intensity experiments[wish_4_7].background[14].intensity 327.4 327.4 4.0
intensity experiments[wish_4_7].background[15].intensity 281.4 281.4 3.9
intensity experiments[wish_4_7].background[16].intensity 349.7 349.6 4.7
intensity experiments[wish_4_7].background[17].intensity 317.4 317.4 3.7
intensity experiments[wish_4_7].background[18].intensity 306.7 306.7 3.1
intensity experiments[wish_4_7].background[19].intensity 252.5 252.5 3.0
intensity experiments[wish_4_7].background[1].intensity 370 370 49
intensity experiments[wish_4_7].background[20].intensity 262.7 262.7 3.5
intensity experiments[wish_4_7].background[21].intensity 246.3 246.3 3.7
intensity experiments[wish_4_7].background[22].intensity 263.5 263.5 3.5
intensity experiments[wish_4_7].background[23].intensity 250.4 250.4 3.8
intensity experiments[wish_4_7].background[24].intensity 260 260.0 4.6
intensity experiments[wish_4_7].background[25].intensity 260.2 260.2 5.7
intensity experiments[wish_4_7].background[26].intensity 250 250.0 7.5
intensity experiments[wish_4_7].background[27].intensity 254 254 14
intensity experiments[wish_4_7].background[28].intensity 244 244 34 0.1% ↑
intensity experiments[wish_4_7].background[2].intensity 425 425 37 0.1% ↑
intensity experiments[wish_4_7].background[3].intensity 402 402 28
intensity experiments[wish_4_7].background[4].intensity 417 417 23
intensity experiments[wish_4_7].background[5].intensity 453 453 18
intensity experiments[wish_4_7].background[6].intensity 375 375 14 0.1% ↑
intensity experiments[wish_4_7].background[7].intensity 395 395 12 0.1% ↓
intensity experiments[wish_4_7].background[8].intensity 364 364 11 0.1% ↑
intensity experiments[wish_4_7].background[9].intensity 397 397 11 0.1% ↓
TOF linear, µs/Å experiments[wish_4_7].instrument.calib_d_to_tof_linear 1.87e4 1.866214e40.000039e4
TOF offset, µs experiments[wish_4_7].instrument.calib_d_to_tof_offset -19 -19.00 0.56
scale experiments[wish_4_7].linked_structures[ncaf].scale 33.405 33.405 0.082
σ₁², µs²/Ų experiments[wish_4_7].peak.broad_gauss_sigma_1 21.7 21.6 5.6 0.4% ↓
σ₂², µs²/Å⁴ experiments[wish_4_7].peak.broad_gauss_sigma_2 19.7 19.7 1.2 0.1% ↓
β₀ experiments[wish_4_7].peak.decay_beta_0 0.00678 0.006780 0.000036
β₁ experiments[wish_4_7].peak.decay_beta_1 0.00888 0.00888 0.00025
α₀ experiments[wish_4_7].peak.rise_alpha_0 -0.0095 -0.0095 0.0011 0.1% ↓
α₁ experiments[wish_4_7].peak.rise_alpha_1 0.1155 0.1154 0.0034 0.1% ↓
intensity experiments[wish_5_6].background[10].intensity 371 371 12
intensity experiments[wish_5_6].background[11].intensity 392.4 392.4 8.7
intensity experiments[wish_5_6].background[12].intensity 337.7 337.7 5.7
intensity experiments[wish_5_6].background[13].intensity 382.5 382.5 5.2
intensity experiments[wish_5_6].background[14].intensity 345.2 345.2 4.3
intensity experiments[wish_5_6].background[15].intensity 330.8 330.8 3.8
intensity experiments[wish_5_6].background[16].intensity 319.8 319.8 3.5
intensity experiments[wish_5_6].background[17].intensity 291.9 291.9 3.5
intensity experiments[wish_5_6].background[18].intensity 325.7 325.7 3.4
intensity experiments[wish_5_6].background[19].intensity 300.5 300.5 3.4
intensity experiments[wish_5_6].background[1].intensity 475 475 30
intensity experiments[wish_5_6].background[20].intensity 267.7 267.7 3.5
intensity experiments[wish_5_6].background[21].intensity 255.1 255.1 3.6
intensity experiments[wish_5_6].background[22].intensity 264.4 264.4 3.7
intensity experiments[wish_5_6].background[23].intensity 260.3 260.3 4.0
intensity experiments[wish_5_6].background[24].intensity 261.8 261.8 4.8
intensity experiments[wish_5_6].background[25].intensity 262.8 262.8 5.8
intensity experiments[wish_5_6].background[26].intensity 269.7 269.7 5.6
intensity experiments[wish_5_6].background[27].intensity 271.5 271.5 7.1
intensity experiments[wish_5_6].background[28].intensity 259 259 15 0.2% ↑
intensity experiments[wish_5_6].background[2].intensity 412 412 23 0.1% ↑
intensity experiments[wish_5_6].background[3].intensity 377 377 40
intensity experiments[wish_5_6].background[4].intensity 435 435 19
intensity experiments[wish_5_6].background[5].intensity 445 445 17
intensity experiments[wish_5_6].background[6].intensity 428 428 14 0.1% ↓
intensity experiments[wish_5_6].background[7].intensity 372 372 11
intensity experiments[wish_5_6].background[8].intensity 394.1 394.1 9.8
intensity experiments[wish_5_6].background[9].intensity 378.5 378.5 9.2
TOF linear, µs/Å experiments[wish_5_6].instrument.calib_d_to_tof_linear 2.08e4 2.077460e40.000035e4
TOF offset, µs experiments[wish_5_6].instrument.calib_d_to_tof_offset -16.72 -16.72 0.50
scale experiments[wish_5_6].linked_structures[ncaf].scale 33.506 33.506 0.081
σ₂², µs²/Å⁴ experiments[wish_5_6].peak.broad_gauss_sigma_2 15.41 15.42 0.79 0.1% ↑
β₀ experiments[wish_5_6].peak.decay_beta_0 0.006956 0.006956 0.000033
β₁ experiments[wish_5_6].peak.decay_beta_1 0.00573 0.00573 0.00016
α₀ experiments[wish_5_6].peak.rise_alpha_0 -0.0075 -0.0075 0.0011 0.5% ↑
α₁ experiments[wish_5_6].peak.rise_alpha_1 0.1037 0.1037 0.0023
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Absorption¶
Banks 2-9 to 5-6 each fit their absorption.
In experiments/wish_2_9.edi, add () after the values the stage frees:
_absorption.abscor1 0()In experiments/wish_3_8.edi, add () after the values the stage frees:
_absorption.abscor1 0()In experiments/wish_4_7.edi, add () after the values the stage frees:
_absorption.abscor1 0()In experiments/wish_5_6.edi, add () after the values the stage frees:
_absorption.abscor1 0()edi fit pd-neut-tof_ncaf-wish --verbosity full
python -m edi fit pd-neut-tof_ncaf-wish --verbosity full
edi fit: joint project pd-neut-tof_ncaf-wish, 5 banks (wish_1_10, wish_2_9, wish_3_8, wish_4_7, wish_5_6), 18973 pts fitted / 20475 loaded, 177 free
iter time (s) Rwp (%) reduced χ² change
9.97 15.94
1 0.443 9.91 15.75 1.2% ↓
2 0.728 9.91 15.74
3 1.039 9.91 15.74
4 1.311 9.91 15.74
5 1.584 9.91 15.74
6 1.945 9.91 15.74
done · converged · 6 iters · reduced χ² 15.74 · Rwp 9.91 % · 2.24 s
per-bank Rwp (%): wish_1_10 6.08 wish_2_9 8.53 wish_3_8 10.15 wish_4_7 10.32 wish_5_6 10.66
refined parameters (177 free):
name parameter start value s.u. change
intensity experiments[wish_1_10].background[10].intensity 230 230 24 0.1% ↑
intensity experiments[wish_1_10].background[11].intensity 255 255 17
intensity experiments[wish_1_10].background[12].intensity 246 246 15
intensity experiments[wish_1_10].background[13].intensity 224 224 12 0.2% ↓
intensity experiments[wish_1_10].background[14].intensity 258 258.0 9.5
intensity experiments[wish_1_10].background[15].intensity 247.3 247.3 6.6
intensity experiments[wish_1_10].background[16].intensity 227.2 227.2 5.2
intensity experiments[wish_1_10].background[17].intensity 236.8 236.8 4.2
intensity experiments[wish_1_10].background[18].intensity 226.7 226.7 3.7
intensity experiments[wish_1_10].background[19].intensity 223.4 223.4 3.7
intensity experiments[wish_1_10].background[20].intensity 219.8 219.8 3.6
intensity experiments[wish_1_10].background[21].intensity 223.6 223.6 2.7
intensity experiments[wish_1_10].background[22].intensity 216.6 216.6 2.7
intensity experiments[wish_1_10].background[23].intensity 216.8 216.8 3.1
intensity experiments[wish_1_10].background[24].intensity 213.5 213.5 3.4
intensity experiments[wish_1_10].background[25].intensity 216.2 216.2 3.8
intensity experiments[wish_1_10].background[26].intensity 213 213.0 4.3
intensity experiments[wish_1_10].background[27].intensity 212.4 212.4 5.1
intensity experiments[wish_1_10].background[28].intensity 212.6 212.6 5.8
intensity experiments[wish_1_10].background[29].intensity 211.3 211.3 7.0
intensity experiments[wish_1_10].background[2].intensity 108 108 86 0.2% ↓
intensity experiments[wish_1_10].background[30].intensity 211 211.0 8.7
intensity experiments[wish_1_10].background[31].intensity 223 223 12
intensity experiments[wish_1_10].background[32].intensity 210 210 15 0.2% ↑
intensity experiments[wish_1_10].background[33].intensity 222 222 22 0.1% ↑
intensity experiments[wish_1_10].background[34].intensity 255 255 34
intensity experiments[wish_1_10].background[35].intensity 120 120 45 0.3% ↓
intensity experiments[wish_1_10].background[3].intensity 161 161 58 0.2% ↓
intensity experiments[wish_1_10].background[4].intensity 120 120 56
intensity experiments[wish_1_10].background[5].intensity 322 322 68 0.1% ↑
intensity experiments[wish_1_10].background[6].intensity 259 259 45 0.2% ↑
intensity experiments[wish_1_10].background[7].intensity 234 234 47 0.2% ↓
intensity experiments[wish_1_10].background[8].intensity 229 229 39 0.1% ↓
intensity experiments[wish_1_10].background[9].intensity 239 239 29 0.1% ↓
TOF linear, µs/Å experiments[wish_1_10].instrument.calib_d_to_tof_linear 4.99e3 4.9851e3 0.0012e3
TOF offset, µs experiments[wish_1_10].instrument.calib_d_to_tof_offset 14.5 14.5 4.3 0.2% ↓
scale experiments[wish_1_10].linked_structures[ncaf].scale 30.36 30.36 0.33
ABSCOR1, Å⁻¹ experiments[wish_2_9].absorption.abscor1 0.0000 0.0144 0.0019
intensity experiments[wish_2_9].background[10].intensity 268.6 265.8 4.0 1.1% ↓
intensity experiments[wish_2_9].background[11].intensity 275.1 274.0 3.9 0.4% ↓
intensity experiments[wish_2_9].background[12].intensity 260.8 260.3 2.9 0.2% ↓
intensity experiments[wish_2_9].background[13].intensity 252.6 252.7 2.4
intensity experiments[wish_2_9].background[14].intensity 241.9 242.3 2.2 0.2% ↑
intensity experiments[wish_2_9].background[15].intensity 227.8 228.6 2.1 0.3% ↑
intensity experiments[wish_2_9].background[16].intensity 217.5 218.3 2.5 0.4% ↑
intensity experiments[wish_2_9].background[17].intensity 220.4 220.7 3.3 0.1% ↑
intensity experiments[wish_2_9].background[18].intensity 221.4 223.5 4.6 0.9% ↑
intensity experiments[wish_2_9].background[19].intensity 220.6 219.8 6.2 0.4% ↓
intensity experiments[wish_2_9].background[1].intensity 96 76 59 21.3% ↓
intensity experiments[wish_2_9].background[20].intensity 219.3 219.7 9.4 0.2% ↑
intensity experiments[wish_2_9].background[21].intensity 219 219 17 0.1% ↓
intensity experiments[wish_2_9].background[22].intensity 164 164 39 0.1% ↑
intensity experiments[wish_2_9].background[2].intensity 205 191 45 6.8% ↓
intensity experiments[wish_2_9].background[3].intensity 278 255 32 8.4% ↓
intensity experiments[wish_2_9].background[4].intensity 359 347 19 3.2% ↓
intensity experiments[wish_2_9].background[5].intensity 315 301 14 4.3% ↓
intensity experiments[wish_2_9].background[6].intensity 322 313 12 2.7% ↓
intensity experiments[wish_2_9].background[7].intensity 339 323 11 4.8% ↓
intensity experiments[wish_2_9].background[8].intensity 391.6 383.9 7.9 2.0% ↓
intensity experiments[wish_2_9].background[9].intensity 367 358.5 6.1 2.3% ↓
TOF linear, µs/Å experiments[wish_2_9].instrument.calib_d_to_tof_linear 1.04e4 1.038837e40.000067e4
TOF offset, µs experiments[wish_2_9].instrument.calib_d_to_tof_offset 19.5 18.5 1.5 5.3% ↓
scale experiments[wish_2_9].linked_structures[ncaf].scale 33.53 36.28 0.40 8.2% ↑
σ₁², µs²/Ų experiments[wish_2_9].peak.broad_gauss_sigma_1 51 40 14 20.8% ↓
σ₂², µs²/Å⁴ experiments[wish_2_9].peak.broad_gauss_sigma_2 25.7 25.7 1.1 0.1% ↓
γ₁, µs/Å experiments[wish_2_9].peak.broad_lorentz_gamma_1 1.08 1.35 0.69 25.3% ↑
β₀ experiments[wish_2_9].peak.decay_beta_0 0.005372 0.005445 0.000064 1.4% ↑
β₁ experiments[wish_2_9].peak.decay_beta_1 0.0798 0.0745 0.0021 6.6% ↓
α₀ experiments[wish_2_9].peak.rise_alpha_0 0.0575 0.0537 0.0047 6.5% ↓
α₁ experiments[wish_2_9].peak.rise_alpha_1 -0.0186 -0.0166 0.0059 10.7% ↑
ABSCOR1, Å⁻¹ experiments[wish_3_8].absorption.abscor1 0.0000 -7e-4 13e-4
intensity experiments[wish_3_8].background[10].intensity 351.5 351.7 3.7
intensity experiments[wish_3_8].background[11].intensity 318.4 318.5 3.4
intensity experiments[wish_3_8].background[12].intensity 275.8 275.8 2.9
intensity experiments[wish_3_8].background[13].intensity 258.5 258.5 2.6
intensity experiments[wish_3_8].background[14].intensity 253.7 253.7 2.6
intensity experiments[wish_3_8].background[15].intensity 234.9 234.8 2.7
intensity experiments[wish_3_8].background[16].intensity 245.4 245.3 3.1
intensity experiments[wish_3_8].background[17].intensity 237.5 237.5 3.7
intensity experiments[wish_3_8].background[18].intensity 238.6 238.4 5.3 0.1% ↓
intensity experiments[wish_3_8].background[19].intensity 242.3 242.3 7.2
intensity experiments[wish_3_8].background[1].intensity 319 320 44 0.3% ↑
intensity experiments[wish_3_8].background[20].intensity 236 236 11 0.2% ↓
intensity experiments[wish_3_8].background[21].intensity 234 234 18 0.2% ↓
intensity experiments[wish_3_8].background[22].intensity 234 234 41 0.2% ↓
intensity experiments[wish_3_8].background[2].intensity 388 389 28 0.2% ↑
intensity experiments[wish_3_8].background[3].intensity 365 365 19 0.1% ↑
intensity experiments[wish_3_8].background[4].intensity 397 398 14 0.3% ↑
intensity experiments[wish_3_8].background[5].intensity 360.3 361.0 8.6 0.2% ↑
intensity experiments[wish_3_8].background[6].intensity 348.1 348.6 6.5 0.1% ↑
intensity experiments[wish_3_8].background[7].intensity 322.3 322.9 5.8 0.2% ↑
intensity experiments[wish_3_8].background[8].intensity 318.3 318.6 4.8 0.1% ↑
intensity experiments[wish_3_8].background[9].intensity 307.5 307.9 4.3 0.1% ↑
TOF linear, µs/Å experiments[wish_3_8].instrument.calib_d_to_tof_linear 1.51e4 1.510701e40.000044e4
TOF offset, µs experiments[wish_3_8].instrument.calib_d_to_tof_offset -16.31 -16.24 0.69 0.5% ↑
scale experiments[wish_3_8].linked_structures[ncaf].scale 33.985 33.84 0.26 0.4% ↓
σ₁², µs²/Ų experiments[wish_3_8].peak.broad_gauss_sigma_1 55.4 55.6 7.0 0.4% ↑
σ₂², µs²/Å⁴ experiments[wish_3_8].peak.broad_gauss_sigma_2 18.5 18.5 1.1 0.1% ↓
β₀ experiments[wish_3_8].peak.decay_beta_0 0.006318 0.006313 0.000043 0.1% ↓
β₁ experiments[wish_3_8].peak.decay_beta_1 0.02048 0.02061 0.00054 0.7% ↑
α₀ experiments[wish_3_8].peak.rise_alpha_0 -0.01093 -0.01097 0.00087 0.4% ↓
α₁ experiments[wish_3_8].peak.rise_alpha_1 0.1185 0.1187 0.0038 0.2% ↑
ABSCOR1, Å⁻¹ experiments[wish_4_7].absorption.abscor1 0.0000 -0.0072 0.0012
intensity experiments[wish_4_7].background[10].intensity 343.2 348.2 6.8 1.5% ↑
intensity experiments[wish_4_7].background[11].intensity 384.7 389.5 6.0 1.3% ↑
intensity experiments[wish_4_7].background[12].intensity 345.9 350.7 5.0 1.4% ↑
intensity experiments[wish_4_7].background[13].intensity 329.8 334.3 4.5 1.4% ↑
intensity experiments[wish_4_7].background[14].intensity 327.4 329.5 4.0 0.6% ↑
intensity experiments[wish_4_7].background[15].intensity 281.4 283.4 3.9 0.7% ↑
intensity experiments[wish_4_7].background[16].intensity 349.6 352.0 4.6 0.7% ↑
intensity experiments[wish_4_7].background[17].intensity 317.4 317.6 3.7 0.1% ↑
intensity experiments[wish_4_7].background[18].intensity 306.7 306.7 3.1
intensity experiments[wish_4_7].background[19].intensity 252.5 251.9 2.9 0.2% ↓
intensity experiments[wish_4_7].background[1].intensity 370 375 49 1.4% ↑
intensity experiments[wish_4_7].background[20].intensity 262.7 262.3 3.5 0.2% ↓
intensity experiments[wish_4_7].background[21].intensity 246.3 245.6 3.7 0.3% ↓
intensity experiments[wish_4_7].background[22].intensity 263.5 263.3 3.5 0.1% ↓
intensity experiments[wish_4_7].background[23].intensity 250.4 249.2 3.8 0.5% ↓
intensity experiments[wish_4_7].background[24].intensity 260 259.2 4.6 0.3% ↓
intensity experiments[wish_4_7].background[25].intensity 260.2 259.9 5.7 0.1% ↓
intensity experiments[wish_4_7].background[26].intensity 250 248.6 7.5 0.5% ↓
intensity experiments[wish_4_7].background[27].intensity 254 252 14 1.0% ↓
intensity experiments[wish_4_7].background[28].intensity 244 246 34 0.8% ↑
intensity experiments[wish_4_7].background[2].intensity 425 434 36 2.2% ↑
intensity experiments[wish_4_7].background[3].intensity 402 408 28 1.5% ↑
intensity experiments[wish_4_7].background[4].intensity 417 430 23 3.2% ↑
intensity experiments[wish_4_7].background[5].intensity 453 462 18 1.9% ↑
intensity experiments[wish_4_7].background[6].intensity 375 383 14 2.1% ↑
intensity experiments[wish_4_7].background[7].intensity 395 405 12 2.4% ↑
intensity experiments[wish_4_7].background[8].intensity 364 370 11 1.8% ↑
intensity experiments[wish_4_7].background[9].intensity 397 413 11 3.9% ↑
TOF linear, µs/Å experiments[wish_4_7].instrument.calib_d_to_tof_linear 1.87e4 1.866176e40.000038e4
TOF offset, µs experiments[wish_4_7].instrument.calib_d_to_tof_offset -19 -18.33 0.55 3.5% ↑
scale experiments[wish_4_7].linked_structures[ncaf].scale 33.405 31.87 0.25 4.6% ↓
σ₁², µs²/Ų experiments[wish_4_7].peak.broad_gauss_sigma_1 21.6 22.8 5.6 5.6% ↑
σ₂², µs²/Å⁴ experiments[wish_4_7].peak.broad_gauss_sigma_2 19.7 19.7 1.2 0.1% ↓
β₀ experiments[wish_4_7].peak.decay_beta_0 0.00678 0.006736 0.000036 0.7% ↓
β₁ experiments[wish_4_7].peak.decay_beta_1 0.00888 0.00968 0.00027 9.0% ↑
α₀ experiments[wish_4_7].peak.rise_alpha_0 -0.0095 -0.0098 0.0011 3.0% ↓
α₁ experiments[wish_4_7].peak.rise_alpha_1 0.1154 0.1167 0.0034 1.1% ↑
ABSCOR1, Å⁻¹ experiments[wish_5_6].absorption.abscor1 0.0000 -0.0135 0.0012
intensity experiments[wish_5_6].background[10].intensity 371 401 12 8.2% ↑
intensity experiments[wish_5_6].background[11].intensity 392.4 415.4 8.8 5.9% ↑
intensity experiments[wish_5_6].background[12].intensity 337.7 346.4 5.7 2.6% ↑
intensity experiments[wish_5_6].background[13].intensity 382.5 391.0 5.2 2.2% ↑
intensity experiments[wish_5_6].background[14].intensity 345.2 353.0 4.3 2.3% ↑
intensity experiments[wish_5_6].background[15].intensity 330.8 337.9 3.8 2.2% ↑
intensity experiments[wish_5_6].background[16].intensity 319.8 322.8 3.5 0.9% ↑
intensity experiments[wish_5_6].background[17].intensity 291.9 294.9 3.4 1.0% ↑
intensity experiments[wish_5_6].background[18].intensity 325.7 326.1 3.4 0.1% ↑
intensity experiments[wish_5_6].background[19].intensity 300.5 300.1 3.3 0.1% ↓
intensity experiments[wish_5_6].background[1].intensity 475 491 30 3.3% ↑
intensity experiments[wish_5_6].background[20].intensity 267.7 266.2 3.5 0.6% ↓
intensity experiments[wish_5_6].background[21].intensity 255.1 253.9 3.6 0.5% ↓
intensity experiments[wish_5_6].background[22].intensity 264.4 263.3 3.7 0.4% ↓
intensity experiments[wish_5_6].background[23].intensity 260.3 258.8 3.9 0.6% ↓
intensity experiments[wish_5_6].background[24].intensity 261.8 261.6 4.7 0.1% ↓
intensity experiments[wish_5_6].background[25].intensity 262.8 258.6 5.8 1.6% ↓
intensity experiments[wish_5_6].background[26].intensity 269.7 269.1 5.6 0.2% ↓
intensity experiments[wish_5_6].background[27].intensity 271.5 269.2 7.1 0.8% ↓
intensity experiments[wish_5_6].background[28].intensity 259 261 15 0.9% ↑
intensity experiments[wish_5_6].background[2].intensity 412 426 23 3.5% ↑
intensity experiments[wish_5_6].background[3].intensity 377 385 40 2.2% ↑
intensity experiments[wish_5_6].background[4].intensity 435 455 19 4.7% ↑
intensity experiments[wish_5_6].background[5].intensity 445 469 17 5.5% ↑
intensity experiments[wish_5_6].background[6].intensity 428 444 14 3.7% ↑
intensity experiments[wish_5_6].background[7].intensity 372 385 11 3.5% ↑
intensity experiments[wish_5_6].background[8].intensity 394.1 415.8 9.9 5.5% ↑
intensity experiments[wish_5_6].background[9].intensity 378.5 382.7 9.1 1.1% ↑
TOF linear, µs/Å experiments[wish_5_6].instrument.calib_d_to_tof_linear 2.08e4 2.077404e40.000033e4
TOF offset, µs experiments[wish_5_6].instrument.calib_d_to_tof_offset -16.72 -15.66 0.47 6.3% ↑
scale experiments[wish_5_6].linked_structures[ncaf].scale 33.506 30.55 0.26 8.8% ↓
σ₂², µs²/Å⁴ experiments[wish_5_6].peak.broad_gauss_sigma_2 15.42 15.43 0.77 0.1% ↑
β₀ experiments[wish_5_6].peak.decay_beta_0 0.006956 0.006880 0.000034 1.1% ↓
β₁ experiments[wish_5_6].peak.decay_beta_1 0.00573 0.00688 0.00019 20.1% ↑
α₀ experiments[wish_5_6].peak.rise_alpha_0 -0.0075 -0.00795 0.00094 6.1% ↓
α₁ experiments[wish_5_6].peak.rise_alpha_1 0.1037 0.1051 0.0022 1.3% ↑
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Atom positions¶
The coordinates the cubic symmetry leaves free.
In structures/ncaf.edi, add () after the values the stage frees:
Ca1 Ca 0.47() 0 0.25 b 12 1 0.5 Biso
Al1 Al 0.25() 0.25 0.25 a 8 1 0.5 BisoThe same for every other row (4 more).
edi fit pd-neut-tof_ncaf-wish --verbosity full
python -m edi fit pd-neut-tof_ncaf-wish --verbosity full
edi fit: joint project pd-neut-tof_ncaf-wish, 5 banks (wish_1_10, wish_2_9, wish_3_8, wish_4_7, wish_5_6), 18973 pts fitted / 20475 loaded, 187 free
iter time (s) Rwp (%) reduced χ² change
9.91 15.75
1 0.433 8.11 10.56 32.9% ↓
2 0.755 8.07 10.43 1.2% ↓
3 1.042 8.07 10.43
4 1.364 8.07 10.43
5 1.717 8.07 10.43
6 2.162 8.07 10.43
done · converged · 6 iters · reduced χ² 10.43 · Rwp 8.07 % · 2.69 s
per-bank Rwp (%): wish_1_10 4.95 wish_2_9 6.68 wish_3_8 8.27 wish_4_7 8.54 wish_5_6 8.66
refined parameters (187 free):
name parameter start value s.u. change
intensity experiments[wish_1_10].background[10].intensity 230 201 19 12.4% ↓
intensity experiments[wish_1_10].background[11].intensity 255 253 14 0.6% ↓
intensity experiments[wish_1_10].background[12].intensity 246 225 12 8.3% ↓
intensity experiments[wish_1_10].background[13].intensity 224 217.9 9.3 2.7% ↓
intensity experiments[wish_1_10].background[14].intensity 258 231.8 7.8 10.2% ↓
intensity experiments[wish_1_10].background[15].intensity 247.3 235.8 5.4 4.7% ↓
intensity experiments[wish_1_10].background[16].intensity 227.2 238.0 4.3 4.7% ↑
intensity experiments[wish_1_10].background[17].intensity 236.8 240.0 3.4 1.4% ↑
intensity experiments[wish_1_10].background[18].intensity 226.7 226.5 3.0 0.1% ↓
intensity experiments[wish_1_10].background[19].intensity 223.4 221.4 3.0 0.9% ↓
intensity experiments[wish_1_10].background[20].intensity 219.8 229.3 3.0 4.3% ↑
intensity experiments[wish_1_10].background[21].intensity 223.6 224.9 2.2 0.6% ↑
intensity experiments[wish_1_10].background[22].intensity 216.6 216.2 2.2 0.2% ↓
intensity experiments[wish_1_10].background[23].intensity 216.8 216.9 2.5 0.1% ↑
intensity experiments[wish_1_10].background[24].intensity 213.5 213.5 2.8
intensity experiments[wish_1_10].background[25].intensity 216.2 216.2 3.1
intensity experiments[wish_1_10].background[26].intensity 213 213.0 3.5
intensity experiments[wish_1_10].background[27].intensity 212.4 212.4 4.1
intensity experiments[wish_1_10].background[28].intensity 212.6 212.6 4.7
intensity experiments[wish_1_10].background[29].intensity 211.3 211.3 5.7
intensity experiments[wish_1_10].background[2].intensity 108 65 70 40.2% ↓
intensity experiments[wish_1_10].background[30].intensity 211 211.0 7.1
intensity experiments[wish_1_10].background[31].intensity 223 222.9 9.0
intensity experiments[wish_1_10].background[32].intensity 210 210 13 0.2% ↑
intensity experiments[wish_1_10].background[33].intensity 222 222 18 0.1% ↑
intensity experiments[wish_1_10].background[34].intensity 255 255 28
intensity experiments[wish_1_10].background[35].intensity 120 120 37 0.3% ↓
intensity experiments[wish_1_10].background[3].intensity 161 117 47 27.5% ↓
intensity experiments[wish_1_10].background[4].intensity 120 79 46 33.9% ↓
intensity experiments[wish_1_10].background[5].intensity 322 248 55 22.8% ↓
intensity experiments[wish_1_10].background[6].intensity 259 176 37 31.9% ↓
intensity experiments[wish_1_10].background[7].intensity 234 126 38 46.1% ↓
intensity experiments[wish_1_10].background[8].intensity 229 221 32 3.4% ↓
intensity experiments[wish_1_10].background[9].intensity 239 208 23 12.9% ↓
TOF linear, µs/Å experiments[wish_1_10].instrument.calib_d_to_tof_linear 4.99e3 4.98540e3 0.00090e3
TOF offset, µs experiments[wish_1_10].instrument.calib_d_to_tof_offset 14.5 13.2 3.1 8.6% ↓
scale experiments[wish_1_10].linked_structures[ncaf].scale 30.36 37.71 0.36 24.2% ↑
ABSCOR1, Å⁻¹ experiments[wish_2_9].absorption.abscor1 0.0144 -0.0313 0.0017 317.4% ↓
intensity experiments[wish_2_9].background[10].intensity 265.8 281.0 3.3 5.7% ↑
intensity experiments[wish_2_9].background[11].intensity 274 266.2 3.2 2.8% ↓
intensity experiments[wish_2_9].background[12].intensity 260.3 259.0 2.3 0.5% ↓
intensity experiments[wish_2_9].background[13].intensity 252.7 253.3 2.0 0.2% ↑
intensity experiments[wish_2_9].background[14].intensity 242.3 237.5 1.8 2.0% ↓
intensity experiments[wish_2_9].background[15].intensity 228.6 227.9 1.7 0.3% ↓
intensity experiments[wish_2_9].background[16].intensity 218.3 221.4 2.1 1.4% ↑
intensity experiments[wish_2_9].background[17].intensity 220.7 219.7 2.7 0.5% ↓
intensity experiments[wish_2_9].background[18].intensity 223.5 224.2 3.8 0.3% ↑
intensity experiments[wish_2_9].background[19].intensity 219.8 219.5 5.1 0.1% ↓
intensity experiments[wish_2_9].background[1].intensity 76 129 48 69.1% ↑
intensity experiments[wish_2_9].background[20].intensity 219.7 219.8 7.7
intensity experiments[wish_2_9].background[21].intensity 219 219 14 0.1% ↓
intensity experiments[wish_2_9].background[22].intensity 164 164 32 0.1% ↑
intensity experiments[wish_2_9].background[2].intensity 191 207 37 8.4% ↑
intensity experiments[wish_2_9].background[3].intensity 255 320 26 25.7% ↑
intensity experiments[wish_2_9].background[4].intensity 347 367 16 5.7% ↑
intensity experiments[wish_2_9].background[5].intensity 301 333 12 10.7% ↑
intensity experiments[wish_2_9].background[6].intensity 313 323.9 9.5 3.5% ↑
intensity experiments[wish_2_9].background[7].intensity 323 363.4 8.2 12.5% ↑
intensity experiments[wish_2_9].background[8].intensity 383.9 391.3 6.4 1.9% ↑
intensity experiments[wish_2_9].background[9].intensity 358.5 343.5 5.1 4.2% ↓
TOF linear, µs/Å experiments[wish_2_9].instrument.calib_d_to_tof_linear 1.04e4 1.038811e40.000062e4
TOF offset, µs experiments[wish_2_9].instrument.calib_d_to_tof_offset 18.5 17.6 1.3 4.7% ↓
scale experiments[wish_2_9].linked_structures[ncaf].scale 36.28 29.96 0.29 17.4% ↓
σ₁², µs²/Ų experiments[wish_2_9].peak.broad_gauss_sigma_1 40 67 12 66.6% ↑
σ₂², µs²/Å⁴ experiments[wish_2_9].peak.broad_gauss_sigma_2 25.7 23.45 0.93 8.7% ↓
γ₁, µs/Å experiments[wish_2_9].peak.broad_lorentz_gamma_1 1.35 1.86 0.55 37.8% ↑
β₀ experiments[wish_2_9].peak.decay_beta_0 0.005445 0.005335 0.000051 2.0% ↓
β₁ experiments[wish_2_9].peak.decay_beta_1 0.0745 0.0823 0.0019 10.5% ↑
α₀ experiments[wish_2_9].peak.rise_alpha_0 0.0537 0.0544 0.0056 1.3% ↑
α₁ experiments[wish_2_9].peak.rise_alpha_1 -0.0166 -0.0053 0.0071 68.2% ↑
ABSCOR1, Å⁻¹ experiments[wish_3_8].absorption.abscor1 -7.00e-4 -0.0223 0.0011 3.08e3 % ↓
intensity experiments[wish_3_8].background[10].intensity 351.7 353.8 3.0 0.6% ↑
intensity experiments[wish_3_8].background[11].intensity 318.5 300.1 2.8 5.8% ↓
intensity experiments[wish_3_8].background[12].intensity 275.8 284.7 2.4 3.2% ↑
intensity experiments[wish_3_8].background[13].intensity 258.5 254.1 2.1 1.7% ↓
intensity experiments[wish_3_8].background[14].intensity 253.7 253.9 2.1 0.1% ↑
intensity experiments[wish_3_8].background[15].intensity 234.8 235.5 2.2 0.3% ↑
intensity experiments[wish_3_8].background[16].intensity 245.3 240.6 2.5 1.9% ↓
intensity experiments[wish_3_8].background[17].intensity 237.5 239.3 3.0 0.8% ↑
intensity experiments[wish_3_8].background[18].intensity 238.4 242.8 4.4 1.9% ↑
intensity experiments[wish_3_8].background[19].intensity 242.3 241.0 5.9 0.5% ↓
intensity experiments[wish_3_8].background[1].intensity 320 342 36 6.9% ↑
intensity experiments[wish_3_8].background[20].intensity 236 235.8 8.3 0.1% ↓
intensity experiments[wish_3_8].background[21].intensity 234 236 15 0.8% ↑
intensity experiments[wish_3_8].background[22].intensity 234 239 34 2.2% ↑
intensity experiments[wish_3_8].background[2].intensity 389 417 23 7.2% ↑
intensity experiments[wish_3_8].background[3].intensity 365 378 16 3.6% ↑
intensity experiments[wish_3_8].background[4].intensity 398 427 11 7.3% ↑
intensity experiments[wish_3_8].background[5].intensity 361 383.4 7.0 6.2% ↑
intensity experiments[wish_3_8].background[6].intensity 348.6 369.6 5.3 6.0% ↑
intensity experiments[wish_3_8].background[7].intensity 322.9 342.8 4.7 6.2% ↑
intensity experiments[wish_3_8].background[8].intensity 318.6 325.8 4.0 2.2% ↑
intensity experiments[wish_3_8].background[9].intensity 307.9 335.2 3.5 8.9% ↑
TOF linear, µs/Å experiments[wish_3_8].instrument.calib_d_to_tof_linear 1.51e4 1.510566e40.000036e4
TOF offset, µs experiments[wish_3_8].instrument.calib_d_to_tof_offset -16.24 -13.46 0.57 17.1% ↑
scale experiments[wish_3_8].linked_structures[ncaf].scale 33.84 29.99 0.20 11.4% ↓
σ₁², µs²/Ų experiments[wish_3_8].peak.broad_gauss_sigma_1 55.6 64.3 5.9 15.6% ↑
σ₂², µs²/Å⁴ experiments[wish_3_8].peak.broad_gauss_sigma_2 18.5 17.01 0.91 8.0% ↓
β₀ experiments[wish_3_8].peak.decay_beta_0 0.006313 0.006116 0.000036 3.1% ↓
β₁ experiments[wish_3_8].peak.decay_beta_1 0.02061 0.02531 0.00050 22.8% ↑
α₀ experiments[wish_3_8].peak.rise_alpha_0 -0.01097 -0.01165 0.00076 6.2% ↓
α₁ experiments[wish_3_8].peak.rise_alpha_1 0.1187 0.1216 0.0033 2.4% ↑
ABSCOR1, Å⁻¹ experiments[wish_4_7].absorption.abscor1 -0.0072 -0.01936 0.00092 168.9% ↓
intensity experiments[wish_4_7].background[10].intensity 348.2 386.1 5.5 10.9% ↑
intensity experiments[wish_4_7].background[11].intensity 389.5 368.7 4.9 5.3% ↓
intensity experiments[wish_4_7].background[12].intensity 350.7 382.9 4.1 9.2% ↑
intensity experiments[wish_4_7].background[13].intensity 334.3 346.4 3.7 3.6% ↑
intensity experiments[wish_4_7].background[14].intensity 329.5 327.7 3.3 0.6% ↓
intensity experiments[wish_4_7].background[15].intensity 283.4 306.8 3.2 8.3% ↑
intensity experiments[wish_4_7].background[16].intensity 352 357.9 3.8 1.7% ↑
intensity experiments[wish_4_7].background[17].intensity 317.6 318.4 3.0 0.2% ↑
intensity experiments[wish_4_7].background[18].intensity 306.7 292.8 2.5 4.5% ↓
intensity experiments[wish_4_7].background[19].intensity 251.9 260.5 2.4 3.4% ↑
intensity experiments[wish_4_7].background[1].intensity 375 387 40 3.1% ↑
intensity experiments[wish_4_7].background[20].intensity 262.3 256.6 2.9 2.2% ↓
intensity experiments[wish_4_7].background[21].intensity 245.6 245.4 3.0 0.1% ↓
intensity experiments[wish_4_7].background[22].intensity 263.3 263.4 2.9
intensity experiments[wish_4_7].background[23].intensity 249.2 250.2 3.1 0.4% ↑
intensity experiments[wish_4_7].background[24].intensity 259.2 257.2 3.7 0.8% ↓
intensity experiments[wish_4_7].background[25].intensity 259.9 257.3 4.7 1.0% ↓
intensity experiments[wish_4_7].background[26].intensity 248.6 253.9 6.1 2.1% ↑
intensity experiments[wish_4_7].background[27].intensity 252 258 11 2.5% ↑
intensity experiments[wish_4_7].background[28].intensity 246 241 28 1.9% ↓
intensity experiments[wish_4_7].background[2].intensity 434 445 30 2.6% ↑
intensity experiments[wish_4_7].background[3].intensity 408 419 23 2.8% ↑
intensity experiments[wish_4_7].background[4].intensity 430 458 19 6.6% ↑
intensity experiments[wish_4_7].background[5].intensity 462 465 14 0.6% ↑
intensity experiments[wish_4_7].background[6].intensity 383 407 11 6.3% ↑
intensity experiments[wish_4_7].background[7].intensity 405 407.9 9.7 0.7% ↑
intensity experiments[wish_4_7].background[8].intensity 370 384.2 8.5 3.8% ↑
intensity experiments[wish_4_7].background[9].intensity 413 444.7 8.5 7.7% ↑
TOF linear, µs/Å experiments[wish_4_7].instrument.calib_d_to_tof_linear 1.87e4 1.866085e40.000031e4
TOF offset, µs experiments[wish_4_7].instrument.calib_d_to_tof_offset -18.33 -16.62 0.44 9.3% ↑
scale experiments[wish_4_7].linked_structures[ncaf].scale 31.87 29.42 0.19 7.7% ↓
σ₁², µs²/Ų experiments[wish_4_7].peak.broad_gauss_sigma_1 22.8 28.0 4.7 23.0% ↑
σ₂², µs²/Å⁴ experiments[wish_4_7].peak.broad_gauss_sigma_2 19.7 18.79 0.97 4.6% ↓
β₀ experiments[wish_4_7].peak.decay_beta_0 0.006736 0.006636 0.000030 1.5% ↓
β₁ experiments[wish_4_7].peak.decay_beta_1 0.00968 0.01178 0.00024 21.7% ↑
α₀ experiments[wish_4_7].peak.rise_alpha_0 -0.0098 -0.01055 0.00091 7.6% ↓
α₁ experiments[wish_4_7].peak.rise_alpha_1 0.1167 0.1197 0.0029 2.6% ↑
ABSCOR1, Å⁻¹ experiments[wish_5_6].absorption.abscor1 -0.0135 -0.01693 0.00093 25.4% ↓
intensity experiments[wish_5_6].background[10].intensity 401 430.2 9.7 7.3% ↑
intensity experiments[wish_5_6].background[11].intensity 415.4 429.5 7.2 3.4% ↑
intensity experiments[wish_5_6].background[12].intensity 346.4 376.1 4.7 8.6% ↑
intensity experiments[wish_5_6].background[13].intensity 391 365.6 4.3 6.5% ↓
intensity experiments[wish_5_6].background[14].intensity 353 378.3 3.5 7.2% ↑
intensity experiments[wish_5_6].background[15].intensity 337.9 344.1 3.1 1.8% ↑
intensity experiments[wish_5_6].background[16].intensity 322.8 324.6 2.9 0.5% ↑
intensity experiments[wish_5_6].background[17].intensity 294.9 312.0 2.8 5.8% ↑
intensity experiments[wish_5_6].background[18].intensity 326.1 324.6 2.8 0.5% ↓
intensity experiments[wish_5_6].background[19].intensity 300.1 286.0 2.7 4.7% ↓
intensity experiments[wish_5_6].background[1].intensity 491 499 25 1.6% ↑
intensity experiments[wish_5_6].background[20].intensity 266.2 273.9 2.9 2.9% ↑
intensity experiments[wish_5_6].background[21].intensity 253.9 256.6 2.9 1.1% ↑
intensity experiments[wish_5_6].background[22].intensity 263.3 260.1 3.0 1.2% ↓
intensity experiments[wish_5_6].background[23].intensity 258.8 260.2 3.2 0.5% ↑
intensity experiments[wish_5_6].background[24].intensity 261.6 261.9 3.9 0.1% ↑
intensity experiments[wish_5_6].background[25].intensity 258.6 261.9 4.7 1.3% ↑
intensity experiments[wish_5_6].background[26].intensity 269.1 268.1 4.6 0.4% ↓
intensity experiments[wish_5_6].background[27].intensity 269.2 268.0 5.8 0.4% ↓
intensity experiments[wish_5_6].background[28].intensity 261 262 13 0.6% ↑
intensity experiments[wish_5_6].background[2].intensity 426 425 19 0.2% ↓
intensity experiments[wish_5_6].background[3].intensity 385 386 32 0.3% ↑
intensity experiments[wish_5_6].background[4].intensity 455 481 15 5.8% ↑
intensity experiments[wish_5_6].background[5].intensity 469 460 14 2.0% ↓
intensity experiments[wish_5_6].background[6].intensity 444 449 12 1.1% ↑
intensity experiments[wish_5_6].background[7].intensity 385 398.1 8.3 3.4% ↑
intensity experiments[wish_5_6].background[8].intensity 415.8 413.3 8.0 0.6% ↓
intensity experiments[wish_5_6].background[9].intensity 382.7 377.8 7.5 1.3% ↓
TOF linear, µs/Å experiments[wish_5_6].instrument.calib_d_to_tof_linear 2.08e4 2.077363e40.000027e4
TOF offset, µs experiments[wish_5_6].instrument.calib_d_to_tof_offset -15.66 -14.93 0.38 4.7% ↑
scale experiments[wish_5_6].linked_structures[ncaf].scale 30.55 29.69 0.21 2.8% ↓
σ₂², µs²/Å⁴ experiments[wish_5_6].peak.broad_gauss_sigma_2 15.43 15.84 0.63 2.7% ↑
β₀ experiments[wish_5_6].peak.decay_beta_0 0.00688 0.006868 0.000028 0.2% ↓
β₁ experiments[wish_5_6].peak.decay_beta_1 0.00688 0.00776 0.00016 12.8% ↑
α₀ experiments[wish_5_6].peak.rise_alpha_0 -0.00795 -0.00811 0.00078 2.0% ↓
α₁ experiments[wish_5_6].peak.rise_alpha_1 0.1051 0.1066 0.0019 1.4% ↑
x structure.atom_sites[Al1].fract_x 0.25000 0.25292 0.00026 1.2% ↑
x structure.atom_sites[Ca1].fract_x 0.47000 0.46663 0.00016 0.7% ↓
x structure.atom_sites[F1].fract_x 0.14000 0.137172 0.000099 2.0% ↓
y structure.atom_sites[F1].fract_y 0.31000 0.304832 0.000096 1.7% ↓
z structure.atom_sites[F1].fract_z 0.12000 0.11899 0.00012 0.8% ↓
x structure.atom_sites[F2].fract_x 0.36000 0.36238 0.00014 0.7% ↑
y structure.atom_sites[F2].fract_y 0.36000 0.36343 0.00011 1.0% ↑
z structure.atom_sites[F2].fract_z 0.19000 0.18614 0.00011 2.0% ↓
x structure.atom_sites[F3].fract_x 0.46000 0.461473 0.000072 0.3% ↑
x structure.atom_sites[Na1].fract_x 0.09000 0.08396 0.00014 6.7% ↓
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Displacements¶
In structures/ncaf.edi, add () after the values the stage frees:
Ca1 Ca 0.46663() 0 0.25 b 12 1 0.5() Biso
F1 F 0.137172() 0.304832() 0.11899() c 24 1 0.5() BisoThe same for every other row (2 more).
edi fit pd-neut-tof_ncaf-wish --verbosity full
python -m edi fit pd-neut-tof_ncaf-wish --verbosity full
edi fit: joint project pd-neut-tof_ncaf-wish, 5 banks (wish_1_10, wish_2_9, wish_3_8, wish_4_7, wish_5_6), 18973 pts fitted / 20475 loaded, 193 free
iter time (s) Rwp (%) reduced χ² change
8.07 10.43
1 2.173 7.77 9.68 7.3% ↓
2 3.885 7.70 9.50 1.8% ↓
3 5.176 7.69 9.50
4 6.763 7.69 9.50
5 8.298 7.69 9.50
done · converged · 5 iters · reduced χ² 9.50 · Rwp 7.69 % · 9.61 s
per-bank Rwp (%): wish_1_10 4.65 wish_2_9 6.44 wish_3_8 7.89 wish_4_7 8.10 wish_5_6 8.28
refined parameters (193 free):
name parameter start value s.u. change
intensity experiments[wish_1_10].background[10].intensity 201 212 19 5.3% ↑
intensity experiments[wish_1_10].background[11].intensity 253 256 13 1.0% ↑
intensity experiments[wish_1_10].background[12].intensity 225 231 12 2.7% ↑
intensity experiments[wish_1_10].background[13].intensity 217.9 220.9 8.9 1.4% ↑
intensity experiments[wish_1_10].background[14].intensity 231.8 232.5 7.4 0.3% ↑
intensity experiments[wish_1_10].background[15].intensity 235.8 237.4 5.1 0.7% ↑
intensity experiments[wish_1_10].background[16].intensity 238 234.7 4.1 1.4% ↓
intensity experiments[wish_1_10].background[17].intensity 240 238.8 3.3 0.5% ↓
intensity experiments[wish_1_10].background[18].intensity 226.5 226.7 2.9 0.1% ↑
intensity experiments[wish_1_10].background[19].intensity 221.4 221.7 2.9 0.1% ↑
intensity experiments[wish_1_10].background[20].intensity 229.3 227.6 2.9 0.7% ↓
intensity experiments[wish_1_10].background[21].intensity 224.9 224.7 2.1 0.1% ↓
intensity experiments[wish_1_10].background[22].intensity 216.2 216.3 2.1
intensity experiments[wish_1_10].background[23].intensity 216.9 216.9 2.4
intensity experiments[wish_1_10].background[24].intensity 213.5 213.5 2.6
intensity experiments[wish_1_10].background[25].intensity 216.2 216.2 3.0
intensity experiments[wish_1_10].background[26].intensity 213 213.0 3.3
intensity experiments[wish_1_10].background[27].intensity 212.4 212.4 3.9
intensity experiments[wish_1_10].background[28].intensity 212.6 212.6 4.5
intensity experiments[wish_1_10].background[29].intensity 211.3 211.3 5.5
intensity experiments[wish_1_10].background[2].intensity 65 119 67 83.5% ↑
intensity experiments[wish_1_10].background[30].intensity 211 211.0 6.8
intensity experiments[wish_1_10].background[31].intensity 222.9 222.9 8.6
intensity experiments[wish_1_10].background[32].intensity 210 210 12 0.2% ↑
intensity experiments[wish_1_10].background[33].intensity 222 222 18 0.1% ↑
intensity experiments[wish_1_10].background[34].intensity 255 255 27
intensity experiments[wish_1_10].background[35].intensity 120 120 35 0.3% ↓
intensity experiments[wish_1_10].background[3].intensity 117 147 45 25.4% ↑
intensity experiments[wish_1_10].background[4].intensity 79 125 44 58.2% ↑
intensity experiments[wish_1_10].background[5].intensity 248 292 53 17.7% ↑
intensity experiments[wish_1_10].background[6].intensity 176 204 35 15.7% ↑
intensity experiments[wish_1_10].background[7].intensity 126 171 36 36.0% ↑
intensity experiments[wish_1_10].background[8].intensity 221 236 30 6.8% ↑
intensity experiments[wish_1_10].background[9].intensity 208 217 22 4.2% ↑
TOF linear, µs/Å experiments[wish_1_10].instrument.calib_d_to_tof_linear 4.99e3 4.98527e3 0.00089e3
TOF offset, µs experiments[wish_1_10].instrument.calib_d_to_tof_offset 13.2 13.7 3.2 3.6% ↑
scale experiments[wish_1_10].linked_structures[ncaf].scale 37.71 37.07 0.35 1.7% ↓
ABSCOR1, Å⁻¹ experiments[wish_2_9].absorption.abscor1 -0.0313 -0.0039 0.0019 87.5% ↑
intensity experiments[wish_2_9].background[10].intensity 281 281.6 3.1 0.2% ↑
intensity experiments[wish_2_9].background[11].intensity 266.2 265.4 3.1 0.3% ↓
intensity experiments[wish_2_9].background[12].intensity 259 259.4 2.2 0.2% ↑
intensity experiments[wish_2_9].background[13].intensity 253.3 253.7 1.9 0.2% ↑
intensity experiments[wish_2_9].background[14].intensity 237.5 237.4 1.8
intensity experiments[wish_2_9].background[15].intensity 227.9 227.9 1.6
intensity experiments[wish_2_9].background[16].intensity 221.4 221.1 2.0 0.1% ↓
intensity experiments[wish_2_9].background[17].intensity 219.7 220.3 2.6 0.3% ↑
intensity experiments[wish_2_9].background[18].intensity 224.2 226.2 3.6 0.9% ↑
intensity experiments[wish_2_9].background[19].intensity 219.5 218.8 4.8 0.3% ↓
intensity experiments[wish_2_9].background[1].intensity 129 250 46 94.2% ↑
intensity experiments[wish_2_9].background[20].intensity 219.8 220.1 7.3 0.1% ↑
intensity experiments[wish_2_9].background[21].intensity 219 219 13 0.2% ↓
intensity experiments[wish_2_9].background[22].intensity 164 164 31 0.2% ↑
intensity experiments[wish_2_9].background[2].intensity 207 270 35 30.5% ↑
intensity experiments[wish_2_9].background[3].intensity 320 378 25 18.1% ↑
intensity experiments[wish_2_9].background[4].intensity 367 385 15 4.9% ↑
intensity experiments[wish_2_9].background[5].intensity 333 338 11 1.4% ↑
intensity experiments[wish_2_9].background[6].intensity 323.9 332.2 9.1 2.6% ↑
intensity experiments[wish_2_9].background[7].intensity 363.4 366.5 7.8 0.8% ↑
intensity experiments[wish_2_9].background[8].intensity 391.3 392.1 6.1 0.2% ↑
intensity experiments[wish_2_9].background[9].intensity 343.5 342.2 4.9 0.4% ↓
TOF linear, µs/Å experiments[wish_2_9].instrument.calib_d_to_tof_linear 1.04e4 1.038975e40.000083e4
TOF offset, µs experiments[wish_2_9].instrument.calib_d_to_tof_offset 17.6 13.8 1.6 21.6% ↓
scale experiments[wish_2_9].linked_structures[ncaf].scale 29.96 36.18 0.40 20.8% ↑
σ₁², µs²/Ų experiments[wish_2_9].peak.broad_gauss_sigma_1 67 71 12 5.4% ↑
σ₂², µs²/Å⁴ experiments[wish_2_9].peak.broad_gauss_sigma_2 23.45 22.97 0.90 2.0% ↓
γ₁, µs/Å experiments[wish_2_9].peak.broad_lorentz_gamma_1 1.86 1.69 0.55 9.1% ↓
β₀ experiments[wish_2_9].peak.decay_beta_0 0.005335 0.005325 0.000049 0.2% ↓
β₁ experiments[wish_2_9].peak.decay_beta_1 0.0823 0.0823 0.0018
α₀ experiments[wish_2_9].peak.rise_alpha_0 0.0544 0.0407 0.0068 25.3% ↓
α₁ experiments[wish_2_9].peak.rise_alpha_1 -0.0053 0.024 0.011 553.9% ↑
ABSCOR1, Å⁻¹ experiments[wish_3_8].absorption.abscor1 -0.0223 0.0011 0.0013 105.0% ↑
intensity experiments[wish_3_8].background[10].intensity 353.8 353.4 2.9 0.1% ↓
intensity experiments[wish_3_8].background[11].intensity 300.1 298.4 2.7 0.6% ↓
intensity experiments[wish_3_8].background[12].intensity 284.7 283.4 2.3 0.4% ↓
intensity experiments[wish_3_8].background[13].intensity 254.1 253.7 2.0 0.2% ↓
intensity experiments[wish_3_8].background[14].intensity 253.9 254.3 2.0 0.2% ↑
intensity experiments[wish_3_8].background[15].intensity 235.5 235.3 2.1 0.1% ↓
intensity experiments[wish_3_8].background[16].intensity 240.6 240.6 2.4
intensity experiments[wish_3_8].background[17].intensity 239.3 239.3 2.9
intensity experiments[wish_3_8].background[18].intensity 242.8 242.9 4.2 0.1% ↑
intensity experiments[wish_3_8].background[19].intensity 241 241.1 5.6
intensity experiments[wish_3_8].background[1].intensity 342 441 34 28.9% ↑
intensity experiments[wish_3_8].background[20].intensity 235.8 235.3 7.9 0.2% ↓
intensity experiments[wish_3_8].background[21].intensity 236 239 14 1.3% ↑
intensity experiments[wish_3_8].background[22].intensity 239 246 32 2.8% ↑
intensity experiments[wish_3_8].background[2].intensity 417 512 22 22.9% ↑
intensity experiments[wish_3_8].background[3].intensity 378 417 15 10.3% ↑
intensity experiments[wish_3_8].background[4].intensity 427 474 11 11.1% ↑
intensity experiments[wish_3_8].background[5].intensity 383.4 407.5 6.8 6.3% ↑
intensity experiments[wish_3_8].background[6].intensity 369.6 377.5 5.1 2.1% ↑
intensity experiments[wish_3_8].background[7].intensity 342.8 346.1 4.6 1.0% ↑
intensity experiments[wish_3_8].background[8].intensity 325.8 331.8 3.8 1.8% ↑
intensity experiments[wish_3_8].background[9].intensity 335.2 335.9 3.4 0.2% ↑
TOF linear, µs/Å experiments[wish_3_8].instrument.calib_d_to_tof_linear 1.51e4 1.510528e40.000037e4
TOF offset, µs experiments[wish_3_8].instrument.calib_d_to_tof_offset -13.46 -12.72 0.62 5.5% ↑
scale experiments[wish_3_8].linked_structures[ncaf].scale 29.99 37.35 0.34 24.6% ↑
σ₁², µs²/Ų experiments[wish_3_8].peak.broad_gauss_sigma_1 64.3 62.4 5.7 3.0% ↓
σ₂², µs²/Å⁴ experiments[wish_3_8].peak.broad_gauss_sigma_2 17.01 16.85 0.90 0.9% ↓
β₀ experiments[wish_3_8].peak.decay_beta_0 0.006116 0.005990 0.000036 2.1% ↓
β₁ experiments[wish_3_8].peak.decay_beta_1 0.02531 0.02767 0.00053 9.3% ↑
α₀ experiments[wish_3_8].peak.rise_alpha_0 -0.01165 -0.01216 0.00074 4.4% ↓
α₁ experiments[wish_3_8].peak.rise_alpha_1 0.1216 0.1230 0.0032 1.1% ↑
ABSCOR1, Å⁻¹ experiments[wish_4_7].absorption.abscor1 -0.0194 0.0044 0.0013 122.9% ↑
intensity experiments[wish_4_7].background[10].intensity 386.1 396.0 5.3 2.6% ↑
intensity experiments[wish_4_7].background[11].intensity 368.7 391.3 4.7 6.1% ↑
intensity experiments[wish_4_7].background[12].intensity 382.9 384.8 4.0 0.5% ↑
intensity experiments[wish_4_7].background[13].intensity 346.4 349.1 3.6 0.8% ↑
intensity experiments[wish_4_7].background[14].intensity 327.7 331.6 3.1 1.2% ↑
intensity experiments[wish_4_7].background[15].intensity 306.8 308.6 3.1 0.6% ↑
intensity experiments[wish_4_7].background[16].intensity 357.9 355.2 3.6 0.7% ↓
intensity experiments[wish_4_7].background[17].intensity 318.4 317.6 2.9 0.3% ↓
intensity experiments[wish_4_7].background[18].intensity 292.8 289.9 2.4 1.0% ↓
intensity experiments[wish_4_7].background[19].intensity 260.5 259.8 2.3 0.3% ↓
intensity experiments[wish_4_7].background[1].intensity 387 488 38 26.1% ↑
intensity experiments[wish_4_7].background[20].intensity 256.6 255.7 2.7 0.4% ↓
intensity experiments[wish_4_7].background[21].intensity 245.4 245.6 2.9 0.1% ↑
intensity experiments[wish_4_7].background[22].intensity 263.4 263.8 2.7 0.2% ↑
intensity experiments[wish_4_7].background[23].intensity 250.2 250.3 3.0
intensity experiments[wish_4_7].background[24].intensity 257.2 257.6 3.6 0.1% ↑
intensity experiments[wish_4_7].background[25].intensity 257.3 257.4 4.4
intensity experiments[wish_4_7].background[26].intensity 253.9 254.5 5.8 0.3% ↑
intensity experiments[wish_4_7].background[27].intensity 258 260 11 0.6% ↑
intensity experiments[wish_4_7].background[28].intensity 241 240 26 0.2% ↓
intensity experiments[wish_4_7].background[2].intensity 445 566 28 27.1% ↑
intensity experiments[wish_4_7].background[3].intensity 419 494 22 17.8% ↑
intensity experiments[wish_4_7].background[4].intensity 458 559 18 22.0% ↑
intensity experiments[wish_4_7].background[5].intensity 465 529 14 13.8% ↑
intensity experiments[wish_4_7].background[6].intensity 407 445 11 9.4% ↑
intensity experiments[wish_4_7].background[7].intensity 407.9 459.6 9.4 12.7% ↑
intensity experiments[wish_4_7].background[8].intensity 384.2 412.5 8.1 7.4% ↑
intensity experiments[wish_4_7].background[9].intensity 444.7 510.9 8.2 14.9% ↑
TOF linear, µs/Å experiments[wish_4_7].instrument.calib_d_to_tof_linear 1.87e4 1.865999e40.000032e4
TOF offset, µs experiments[wish_4_7].instrument.calib_d_to_tof_offset -16.62 -15.06 0.49 9.4% ↑
scale experiments[wish_4_7].linked_structures[ncaf].scale 29.42 37.93 0.38 28.9% ↑
σ₁², µs²/Ų experiments[wish_4_7].peak.broad_gauss_sigma_1 28 29.3 4.6 4.8% ↑
σ₂², µs²/Å⁴ experiments[wish_4_7].peak.broad_gauss_sigma_2 18.79 18.20 0.98 3.1% ↓
β₀ experiments[wish_4_7].peak.decay_beta_0 0.006636 0.006428 0.000030 3.1% ↓
β₁ experiments[wish_4_7].peak.decay_beta_1 0.01178 0.01467 0.00029 24.6% ↑
α₀ experiments[wish_4_7].peak.rise_alpha_0 -0.01055 -0.01160 0.00089 10.0% ↓
α₁ experiments[wish_4_7].peak.rise_alpha_1 0.1197 0.1228 0.0029 2.6% ↑
ABSCOR1, Å⁻¹ experiments[wish_5_6].absorption.abscor1 -0.0169 0.0100 0.0014 159.0% ↑
intensity experiments[wish_5_6].background[10].intensity 430.2 477.7 9.3 11.0% ↑
intensity experiments[wish_5_6].background[11].intensity 429.5 484.2 7.0 12.7% ↑
intensity experiments[wish_5_6].background[12].intensity 376.1 381.6 4.5 1.5% ↑
intensity experiments[wish_5_6].background[13].intensity 365.6 386.1 4.1 5.6% ↑
intensity experiments[wish_5_6].background[14].intensity 378.3 378.1 3.5 0.1% ↓
intensity experiments[wish_5_6].background[15].intensity 344.1 344.0 3.0
intensity experiments[wish_5_6].background[16].intensity 324.6 327.2 2.8 0.8% ↑
intensity experiments[wish_5_6].background[17].intensity 312 309.7 2.7 0.7% ↓
intensity experiments[wish_5_6].background[18].intensity 324.6 322.7 2.7 0.6% ↓
intensity experiments[wish_5_6].background[19].intensity 286 283.7 2.6 0.8% ↓
intensity experiments[wish_5_6].background[1].intensity 499 613 24 22.8% ↑
intensity experiments[wish_5_6].background[20].intensity 273.9 271.8 2.8 0.8% ↓
intensity experiments[wish_5_6].background[21].intensity 256.6 257.2 2.8 0.2% ↑
intensity experiments[wish_5_6].background[22].intensity 260.1 259.4 2.9 0.3% ↓
intensity experiments[wish_5_6].background[23].intensity 260.2 261.2 3.1 0.4% ↑
intensity experiments[wish_5_6].background[24].intensity 261.9 262.2 3.7 0.1% ↑
intensity experiments[wish_5_6].background[25].intensity 261.9 263.0 4.5 0.4% ↑
intensity experiments[wish_5_6].background[26].intensity 268.1 268.5 4.4 0.1% ↑
intensity experiments[wish_5_6].background[27].intensity 268 269.1 5.5 0.4% ↑
intensity experiments[wish_5_6].background[28].intensity 262 261 12 0.2% ↓
intensity experiments[wish_5_6].background[2].intensity 425 512 18 20.5% ↑
intensity experiments[wish_5_6].background[3].intensity 386 474 31 22.7% ↑
intensity experiments[wish_5_6].background[4].intensity 481 561 15 16.5% ↑
intensity experiments[wish_5_6].background[5].intensity 460 551 13 19.8% ↑
intensity experiments[wish_5_6].background[6].intensity 449 509 11 13.3% ↑
intensity experiments[wish_5_6].background[7].intensity 398.1 434.5 7.9 9.1% ↑
intensity experiments[wish_5_6].background[8].intensity 413.3 465.2 7.9 12.6% ↑
intensity experiments[wish_5_6].background[9].intensity 377.8 400.5 7.2 6.0% ↑
TOF linear, µs/Å experiments[wish_5_6].instrument.calib_d_to_tof_linear 2.08e4 2.077292e40.000028e4
TOF offset, µs experiments[wish_5_6].instrument.calib_d_to_tof_offset -14.93 -13.71 0.42 8.2% ↑
scale experiments[wish_5_6].linked_structures[ncaf].scale 29.69 39.76 0.45 33.9% ↑
σ₂², µs²/Å⁴ experiments[wish_5_6].peak.broad_gauss_sigma_2 15.84 15.71 0.61 0.8% ↓
β₀ experiments[wish_5_6].peak.decay_beta_0 0.006868 0.006673 0.000027 2.8% ↓
β₁ experiments[wish_5_6].peak.decay_beta_1 0.00776 0.01007 0.00020 29.7% ↑
α₀ experiments[wish_5_6].peak.rise_alpha_0 -0.00811 -0.00950 0.00078 17.1% ↓
α₁ experiments[wish_5_6].peak.rise_alpha_1 0.1066 0.1102 0.0019 3.4% ↑
B iso, Ų structure.atom_sites[Al1].adp_iso 0.500 0.913 0.047 82.7% ↑
x structure.atom_sites[Al1].fract_x 0.25292 0.25196 0.00029 0.4% ↓
B iso, Ų structure.atom_sites[Ca1].adp_iso 0.500 1.016 0.046 103.3% ↑
x structure.atom_sites[Ca1].fract_x 0.46663 0.46646 0.00017
B iso, Ų structure.atom_sites[F1].adp_iso 0.500 1.015 0.034 103.0% ↑
x structure.atom_sites[F1].fract_x 0.13717 0.13758 0.00012 0.3% ↑
y structure.atom_sites[F1].fract_y 0.30483 0.30553 0.00011 0.2% ↑
z structure.atom_sites[F1].fract_z 0.11899 0.11961 0.00013 0.5% ↑
B iso, Ų structure.atom_sites[F2].adp_iso 0.500 1.526 0.040 205.2% ↑
x structure.atom_sites[F2].fract_x 0.36238 0.36229 0.00016
y structure.atom_sites[F2].fract_y 0.36343 0.36316 0.00013 0.1% ↓
z structure.atom_sites[F2].fract_z 0.18614 0.18696 0.00013 0.4% ↑
B iso, Ų structure.atom_sites[F3].adp_iso 0.500 1.026 0.047 105.2% ↑
x structure.atom_sites[F3].fract_x 0.46147 0.461083 0.000073 0.1% ↓
B iso, Ų structure.atom_sites[Na1].adp_iso 0.500 2.353 0.096 370.5% ↑
x structure.atom_sites[Na1].fract_x 0.08396 0.08517 0.00016 1.4% ↑
- start the value before the fit
- value the fitted value
- s.u. its standard uncertainty
- change how far the fit moved it, in % of the start: ↑ up, ↓ down
Report¶
Write the HTML report of the fitted project and open it in a browser.
The standalone executable has no report; use the Python package.
python -m edi report pd-neut-tof_ncaf-wish --output pd-neut-tof_ncaf-wish.html