Questions for EPR fitting of multiple radicals

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leidashi
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Posts: 3
Joined: Wed Nov 17, 2021 12:48 am

Questions for EPR fitting of multiple radicals

Post by leidashi »

I am a new one in learning Easyspin software.

Now, I am trying to simulate the experimentally measured DMPO spectra (you can see in attachment). I have try sevaral days, but I cannot solve it. When I enter the following script, and start fitting, while the error of ''This is an isotropic spin system. chili cannot calculate a slow-motion spectrum'' occured on the screen .I'm not sure EasySpin can be used to fit multiple radicals EPR specra.

Here, I also post my script as follow:

clear;
[b,spc] = textread('10min.txt','%f %f'); % I connot upload this txt, so I copy the data at the end of this topic.
b = b/10; % convert G -> mT
plot(b,spc);

Exp.mwFreq = 9.617;
Exp.Range = [min(b) max(b)];
Exp.nPoints = numel(spc);
%硫酸根自由基
Na.g = 1.96; %待拟合的g值
Na.Nucs = '1H,1H,1H,14N'; %带拟合的元素
Na.A = [1.48 0.78 9.6 13.2]2.802; % MHz 超精细耦合常数
Na.lwpp = 0.1; % mT 定义展宽,该值越小则峰越窄
Na.weight = 0.5;
%亚硫酸根自由基
Nb.g = 1.96; %待拟合的g值
Nb.Nucs = '1H,14N'; %带拟合的元素
Nb.A = [15.83 14.43]
2.802; % MHz 超精细耦合常数
Nb.lwpp = 0.1; % mT 定义展宽,该值越小则峰越窄
Nb.weight = 0.5;

NaVary.g = 0.005;
NbVary.g = 0.005;
NaVary.weight = 0.45; %允许变化的范围
NbVary.weight = 0.45;
NaVary.lwpp = 0.05;
NbVary.lwpp = 0.05;
NaVary.A = [0.1 0.1 0.1 0.1];
NbVary.A = [0.1 0.1];
esfit(@chili,spc,{Na,Nb},{NaVary,NbVary},Exp); %拟合数据,其中peper为固态,garlic为分子或液体

the follow is the data of experiment

3460 -10.36133
3460.09766 92.63867
3460.19556 230.63867
3460.29321 492.63867
3460.39111 518.63867
3460.48877 310.63867
3460.58643 10.63867
3460.68433 -194.36133
3460.78198 33.63867
3460.87988 229.63867
3460.97754 408.63867
3461.07519 463.63867
3461.1731 272.63867
3461.27075 225.63867
3461.36841 145.63867
3461.46631 59.63867
3461.56396 -24.36133
3461.66187 -202.36133
3461.75952 -193.36133
3461.85718 -120.36133
3461.95508 -50.36133
3462.05273 -80.36133
3462.15064 -90.36133
3462.24829 -121.36133
3462.34595 -234.36133
3462.44385 -300.36133
3462.5415 -181.36133
3462.6394 -96.36133
3462.73706 -189.36133
3462.83472 -212.36133
3462.93262 -302.36133
3463.03027 -223.36133
3463.12817 -112.36133
3463.22583 -67.36133
3463.32349 -1.36133
3463.42139 -122.36133
3463.51904 40.63867
3463.6167 32.63867
3463.7146 203.63867
3463.81226 178.63867
3463.91016 240.63867
3464.00781 185.63867
3464.10547 346.63867
3464.20337 213.63867
3464.30103 161.63867
3464.39893 185.63867
3464.49658 454.63867
3464.59424 581.63867
3464.69214 469.63867
3464.7898 554.63867
3464.88769 871.63867
3464.98535 1333.63867
3465.08301 1686.63867
3465.18091 1771.63867
3465.27856 1847.63867
3465.37646 2095.63867
3465.47412 2207.63867
3465.57178 2328.63867
3465.66968 2235.63867
3465.76733 1853.63867
3465.86499 1230.63867
3465.96289 493.63867
3466.06055 -199.36133
3466.15845 -668.36133
3466.2561 -1174.36133
3466.35376 -1563.36133
3466.45166 -1592.36133
3466.54932 -1795.36133
3466.64722 -1588.36133
3466.74487 -1328.36133
3466.84253 -950.36133
3466.94043 -663.36133
3467.03809 -751.36133
3467.13599 -690.36133
3467.23364 -519.36133
3467.3313 47.63867
3467.4292 357.63867
3467.52686 579.63867
3467.62451 480.63867
3467.72241 171.63867
3467.82007 38.63867
3467.91797 74.63867
3468.01563 49.63867
3468.11328 119.63867
3468.21118 111.63867
3468.30884 363.63867
3468.40674 378.63867
3468.50439 109.63867
3468.60205 33.63867
3468.69995 -168.36133
3468.79761 -225.36133
3468.89551 -144.36133
3468.99316 -172.36133
3469.09082 -130.36133
3469.18872 52.63867
3469.28638 202.63867
3469.38428 326.63867
3469.48193 297.63867
3469.57959 216.63867
3469.67749 103.63867
3469.77515 56.63867
3469.8728 -16.36133
3469.9707 -13.36133
3470.06836 -192.36133
3470.16626 -247.36133
3470.26392 35.63867
3470.36157 167.63867
3470.45947 309.63867
3470.55713 246.63867
3470.65503 174.63867
3470.75269 139.63867
3470.85034 189.63867
3470.94824 98.63867
3471.0459 87.63867
3471.1438 -24.36133
3471.24145 82.63867
3471.33911 52.63867
3471.43701 -70.36133
3471.53467 -142.36133
3471.63257 -190.36133
3471.73022 -119.36133
3471.82788 -174.36133
3471.92578 -100.36133
3472.02344 17.63867
3472.12109 121.63867
3472.21899 156.63867
3472.31665 403.63867
3472.41455 406.63867
3472.51221 261.63867
3472.60986 401.63867
3472.70776 333.63867
3472.80542 211.63867
3472.90332 -108.36133
3473.00098 43.63867
3473.09863 31.63867
3473.19653 -25.36133
3473.29419 119.63867
3473.39209 -11.36133
3473.48975 35.63867
3473.5874 159.63867
3473.6853 208.63867
3473.78296 259.63867
3473.88086 83.63867
3473.97852 -22.36133
3474.07617 -286.36133
3474.17407 -229.36133
3474.27173 -47.36133
3474.36939 -113.36133
3474.46729 -231.36133
3474.56494 -361.36133
3474.66284 -362.36133
3474.7605 -261.36133
3474.85815 -178.36133
3474.95606 -215.36133
3475.05371 9.63867
3475.15161 195.63867
3475.24927 290.63867
3475.34692 264.63867
3475.44482 365.63867
3475.54248 329.63867
3475.64038 194.63867
3475.73804 225.63867
3475.83569 252.63867
3475.93359 237.63867
3476.03125 204.63867
3476.12915 221.63867
3476.22681 386.63867
3476.32446 411.63867
3476.42236 417.63867
3476.52002 452.63867
3476.61768 606.63867
3476.71558 852.63867
3476.81323 951.63867
3476.91113 1292.63867
3477.00879 1552.63867
3477.10644 2080.63867
3477.20435 2469.63867
3477.302 2765.63867
3477.3999 2682.63867
3477.49756 2303.63867
3477.59521 2000.63867
3477.69312 1679.63867
3477.79077 1395.63867
3477.88867 842.63867
3477.98633 352.63867
3478.08398 -317.36133
3478.18189 -887.36133
3478.27954 -1090.36133
3478.37744 -1172.36133
3478.4751 -1396.36133
3478.57275 -1468.36133
3478.67065 -1535.36133
3478.76831 -1556.36133
3478.86597 -1447.36133
3478.96387 -1226.36133
3479.06152 -1072.36133
3479.15942 -995.36133
3479.25708 -969.36133
3479.35474 -821.36133
3479.45264 -658.36133
3479.55029 -403.36133
3479.64819 -59.36133
3479.74585 134.63867
3479.84351 64.63867
3479.94141 70.63867
3480.03906 58.63867
3480.13696 -107.36133
3480.23462 -221.36133
3480.33228 10.63867
3480.43018 377.63867
3480.52783 663.63867
3480.62573 1238.63867
3480.72339 2047.63867
3480.82105 3035.63867
3480.91894 4334.63867
3481.0166 6103.63867
3481.11426 8243.63867
3481.21216 10621.63867
3481.30981 13226.63867
3481.40771 15504.63867
3481.50537 17275.63867
3481.60303 18353.63867
3481.70093 18559.63867
3481.79858 17819.63867
3481.89648 15904.63867
3481.99414 12980.63867
3482.0918 9133.63867
3482.1897 4683.63867
3482.28735 264.63867
3482.38525 -4203.36133
3482.48291 -8510.36133
3482.58057 -12152.36133
3482.67847 -14691.36133
3482.77612 -16420.36133
3482.87378 -17142.36133
3482.97168 -16875.36133
3483.06934 -15782.36133
3483.16724 -13987.36133
3483.26489 -11824.36133
3483.36255 -9543.36133
3483.46045 -7410.36133
3483.55811 -5638.36133
3483.65601 -4273.36133
3483.75366 -3098.36133
3483.85132 -2195.36133
3483.94922 -1388.36133
3484.04688 -909.36133
3484.14478 -591.36133
3484.24243 -579.36133
3484.34009 -381.36133
3484.43799 -336.36133
3484.53564 -132.36133
3484.63355 -59.36133
3484.7312 -0.36133
3484.82886 -267.36133
3484.92676 -297.36133
3485.02441 -68.36133
3485.12207 44.63867
3485.21997 39.63867
3485.31763 -9.36133
3485.41553 32.63867
3485.51318 -11.36133
3485.61084 4.63867
3485.70874 -6.36133
3485.8064 -278.36133
3485.9043 -561.36133
3486.00195 -608.36133
3486.09961 -460.36133
3486.19751 -313.36133
3486.29517 -230.36133
3486.39307 -246.36133
3486.49072 -311.36133
3486.58838 -123.36133
3486.68628 -123.36133
3486.78394 -98.36133
3486.88184 17.63867
3486.97949 147.63867
3487.07715 263.63867
3487.17505 659.63867
3487.2727 917.63867
3487.37036 1269.63867
3487.46826 1701.63867
3487.56592 2263.63867
3487.66382 2683.63867
3487.76147 3092.63867
3487.85913 3338.63867
3487.95703 3390.63867
3488.05469 3337.63867
3488.15259 3115.63867
3488.25024 2634.63867
3488.3479 1815.63867
3488.4458 1018.63867
3488.54346 -41.36133
3488.64136 -1010.36133
3488.73901 -1745.36133
3488.83667 -2354.36133
3488.93457 -2892.36133
3489.03223 -3052.36133
3489.13013 -3087.36133
3489.22778 -2931.36133
3489.32544 -2417.36133
3489.42334 -1877.36133
3489.521 -1485.36133
3489.61865 -1168.36133
3489.71655 -940.36133
3489.81421 -633.36133
3489.91211 -471.36133
3490.00977 -337.36133
3490.10742 -413.36133
3490.20532 -299.36133
3490.30298 -91.36133
3490.40088 208.63867
3490.49854 291.63867
3490.59619 251.63867
3490.69409 256.63867
3490.79175 278.63867
3490.88965 280.63867
3490.98731 246.63867
3491.08496 288.63867
3491.18286 188.63867
3491.28052 260.63867
3491.37842 510.63867
3491.47607 645.63867
3491.57373 457.63867
3491.67163 468.63867
3491.76929 672.63867
3491.86694 845.63867
3491.96484 763.63867
3492.0625 811.63867
3492.1604 936.63867
3492.25806 1278.63867
3492.35571 1607.63867
3492.45361 1809.63867
3492.55127 2052.63867
3492.64917 2271.63867
3492.74683 2494.63867
3492.84448 2454.63867
3492.94238 2497.63867
3493.04004 2288.63867
3493.13794 1996.63867
3493.2356 1717.63867
3493.33325 1511.63867
3493.43115 944.63867
3493.52881 180.63867
3493.62671 -293.36133
3493.72437 -748.36133
3493.82202 -892.36133
3493.91992 -971.36133
3494.01758 -1044.36133
3494.11523 -1023.36133
3494.21314 -927.36133
3494.31079 -964.36133
3494.40869 -954.36133
3494.50635 -973.36133
3494.604 -901.36133
3494.7019 -645.36133
3494.79956 -345.36133
3494.89746 -329.36133
3494.99512 -133.36133
3495.09277 456.63867
3495.19067 1149.63867
3495.28833 2160.63867
3495.38623 3332.63867
3495.48389 5022.63867
3495.58154 7110.63867
3495.67944 9307.63867
3495.7771 11374.63867
3495.87476 13441.63867
3495.97266 15444.63867
3496.07031 17057.63867
3496.16821 18133.63867
3496.26587 18696.63867
3496.36353 18838.63867
3496.46143 18105.63867
3496.55908 16328.63867
3496.65698 13945.63867
3496.75464 10929.63867
3496.8523 7568.63867
3496.95019 4562.63867
3497.04785 1742.63867
3497.14575 -576.36133
3497.24341 -2332.36133
3497.34106 -3691.36133
3497.43896 -4456.36133
3497.53662 -4890.36133
3497.63452 -5290.36133
3497.73218 -5539.36133
3497.82983 -5707.36133
3497.92773 -6163.36133
3498.02539 -6635.36133
3498.12305 -7017.36133
3498.22095 -7625.36133
3498.3186 -8442.36133
3498.4165 -9100.36133
3498.51416 -9673.36133
3498.61182 -10232.36133
3498.70972 -10488.36133
3498.80737 -10350.36133
3498.90527 -9814.36133
3499.00293 -8990.36133
3499.10059 -7901.36133
3499.19849 -6803.36133
3499.29614 -5707.36133
3499.39404 -4720.36133
3499.4917 -3924.36133
3499.58936 -2964.36133
3499.68726 -2157.36133
3499.78491 -1565.36133
3499.88281 -1076.36133
3499.98047 -821.36133
3500.07813 -484.36133
3500.17603 -183.36133
3500.27368 77.63867
3500.37134 236.63867
3500.46924 -59.36133
3500.56689 -304.36133
3500.6648 -481.36133
3500.76245 -860.36133
3500.86011 -1086.36133
3500.95801 -1272.36133
3501.05566 -1385.36133
3501.15356 -1514.36133
3501.25122 -1743.36133
3501.34888 -1732.36133
3501.44678 -1544.36133
3501.54443 -1274.36133
3501.64233 -1006.36133
3501.73999 -959.36133
3501.83765 -818.36133
3501.93555 -639.36133
3502.0332 -395.36133
3502.1311 -334.36133
3502.22876 -277.36133
3502.32642 -317.36133
3502.42432 -313.36133
3502.52197 -348.36133
3502.61963 -413.36133
3502.71753 -334.36133
3502.81519 -392.36133
3502.91309 -344.36133
3503.01074 -227.36133
3503.1084 25.63867
3503.2063 272.63867
3503.30395 338.63867
3503.40186 375.63867
3503.49951 434.63867
3503.59717 576.63867
3503.69507 822.63867
3503.79272 1047.63867
3503.89063 1549.63867
3503.98828 2105.63867
3504.08594 2621.63867
3504.18384 3028.63867
3504.28149 3508.63867
3504.37939 3737.63867
3504.47705 3824.63867
3504.57471 3685.63867
3504.67261 3445.63867
3504.77026 2732.63867
3504.86792 1681.63867
3504.96582 801.63867
3505.06348 -294.36133
3505.16138 -1511.36133
3505.25903 -2438.36133
3505.35669 -3098.36133
3505.45459 -3406.36133
3505.55225 -3420.36133
3505.65015 -3211.36133
3505.7478 -2954.36133
3505.84546 -2414.36133
3505.94336 -2048.36133
3506.04102 -1641.36133
3506.13892 -1144.36133
3506.23657 -664.36133
3506.33423 -366.36133
3506.43213 -222.36133
3506.52979 -120.36133
3506.62769 -96.36133
3506.72534 -142.36133
3506.823 -93.36133
3506.9209 -10.36133
3507.01856 148.63867
3507.11621 157.63867
3507.21411 134.63867
3507.31177 416.63867
3507.40967 566.63867
3507.50732 659.63867
3507.60498 826.63867
3507.70288 928.63867
3507.80054 1301.63867
3507.89844 1738.63867
3507.99609 1934.63867
3508.09375 1926.63867
3508.19165 2055.63867
3508.28931 2120.63867
3508.38721 2129.63867
3508.48486 1988.63867
3508.58252 1817.63867
3508.68042 1744.63867
3508.77808 1478.63867
3508.87598 1138.63867
3508.97363 729.63867
3509.07129 404.63867
3509.16919 79.63867
3509.26685 -247.36133
3509.3645 -391.36133
3509.4624 -289.36133
3509.56006 -207.36133
3509.65796 183.63867
3509.75562 828.63867
3509.85327 1904.63867
3509.95117 3438.63867
3510.04883 5186.63867
3510.14673 6983.63867
3510.24439 8913.63867
3510.34204 10626.63867
3510.43994 12130.63867
3510.5376 13292.63867
3510.6355 13742.63867
3510.73315 13538.63867
3510.83081 12832.63867
3510.92871 11981.63867
3511.02637 10534.63867
3511.12402 9366.63867
3511.22192 8556.63867
3511.31958 7802.63867
3511.41748 7423.63867
3511.51514 7316.63867
3511.61279 7394.63867
3511.71069 7444.63867
3511.80835 7635.63867
3511.90625 7507.63867
3512.00391 6869.63867
3512.10156 5547.63867
3512.19946 3599.63867
3512.29712 876.63867
3512.39502 -2578.36133
3512.49268 -6189.36133
3512.59033 -9886.36133
3512.68823 -13143.36133
3512.78589 -15940.36133
3512.88379 -17961.36133
3512.98144 -19118.36133
3513.0791 -19580.36133
3513.177 -19143.36133
3513.27466 -18065.36133
3513.37231 -16215.36133
3513.47021 -13882.36133
3513.56787 -11728.36133
3513.66577 -9533.36133
3513.76343 -7395.36133
3513.86108 -5538.36133
3513.95898 -4128.36133
3514.05664 -2941.36133
3514.15454 -2014.36133
3514.2522 -1435.36133
3514.34985 -1035.36133
3514.44775 -804.36133
3514.54541 -494.36133
3514.64331 -148.36133
3514.74097 220.63867
3514.83862 498.63867
3514.93652 758.63867
3515.03418 833.63867
3515.13208 907.63867
3515.22974 887.63867
3515.32739 897.63867
3515.42529 996.63867
3515.52295 947.63867
3515.62061 804.63867
3515.71851 721.63867
3515.81616 654.63867
3515.91406 477.63867
3516.01172 -107.36133
3516.10938 -818.36133
3516.20728 -1417.36133
3516.30493 -1798.36133
3516.40283 -2088.36133
3516.50049 -2290.36133
3516.59814 -2409.36133
3516.69605 -2410.36133
3516.7937 -2230.36133
3516.8916 -2027.36133
3516.98926 -1797.36133
3517.08691 -1361.36133
3517.18481 -1105.36133
3517.28247 -1018.36133
3517.38037 -994.36133
3517.47803 -739.36133
3517.57568 -579.36133
3517.67358 -538.36133
3517.77124 -407.36133
3517.8689 -331.36133
3517.9668 -234.36133
3518.06445 -325.36133
3518.16235 -587.36133
3518.26001 -568.36133
3518.35767 -381.36133
3518.45557 -133.36133
3518.55322 -71.36133
3518.65112 -85.36133
3518.74878 122.63867
3518.84644 287.63867
3518.94434 148.63867
3519.04199 202.63867
3519.13989 29.63867
3519.23755 -317.36133
3519.3352 -278.36133
3519.43311 -171.36133
3519.53076 -232.36133
3519.62866 -248.36133
3519.72632 -106.36133
3519.82397 -204.36133
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katarkon
Local Expert
Posts: 186
Joined: Mon Jan 12, 2015 4:01 am

Re: Questions for EPR fitting of multiple radicals

Post by katarkon »

Use garlic() instead of chili().

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