{"id":6339,"date":"2024-08-26T14:57:13","date_gmt":"2024-08-26T05:57:13","guid":{"rendered":"https:\/\/www.pirika.com\/wp\/?page_id=6339"},"modified":"2026-03-03T14:46:22","modified_gmt":"2026-03-03T05:46:22","slug":"nmr","status":"publish","type":"page","link":"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/pirika-steam\/mooc\/nmr","title":{"rendered":"\u30cf\u30ed\u30e1\u30bf\u30f3\u306eNMR\u30fb\u30b1\u30df\u30ab\u30eb\u30b7\u30d5\u30c8"},"content":{"rendered":"\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/TT.css\">\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/title.css\">\n\n\n<p align=\"right\">2014.08.01<\/p>\n\n<iframe src=\"https:\/\/www.pirika.com\/title.html\" width=\"100%\"  id=\"inner-flame\"><\/iframe>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\">pirika.com\u3067\u5316\u5b66<\/a> <\/strong><br>><strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\">\u30c1\u30e3\u30d4\u30a8\u30e2\u30f3-3rd Pirika Origin (CPO)<\/a><\/strong><br><strong>> <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/hsp\">\u30cf\u30f3\u30bb\u30f3\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf (HSP)<\/a><\/strong><br><strong>> <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\"><mark>\u5316\u5b66\u5168\u822c<\/mark><\/a><br> > <\/strong><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\"><strong><mark>\u60c5\u5831\u5316\u5b66<\/mark><\/strong><\/a> \u3000<strong>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/tcpe\">\u7269\u6027\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/polychem\">\u9ad8\u5206\u5b50\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/chemeng\">\u5316\u5b66\u5de5\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/chemistry\/otherchem\">\u305d\u306e\u4ed6\u306e\u5316\u5b66<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/mychem\">\u6614\u306e\u3082\u306e<\/a><\/strong><br> ><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\"><strong><mark>\u60c5\u5831\u5316\u5b66\u30c4\u30fc\u30eb<\/mark><\/strong><\/a>\u3000<strong>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\">MAGICIAN\u990a\u6210\u8b1b\u5ea7<\/a>\u3000><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/pirika-steam\">STEAM<\/a><\/strong><br>><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/pirikapro\"><strong>Pirika \u30c4\u30fc\u30eb\u7fa4<\/strong><\/a><strong><br><a href=\"https:\/\/www.pirika.com\/wp\/blog\">\u30d6\u30ed\u30b0<\/a><br><a href=\"https:\/\/www.pirika.com\/wp\/services\">\u696d\u52d9\u6848\u5185<\/a> <br><a href=\"https:\/\/www.pirika.com\/wp\/question\">\u304a\u554f\u3044\u5408\u308f\u305b<\/a><\/strong><\/strong><\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\">\u60c5\u5831\u5316\u5b66+\u6559\u80b2<\/a> &gt; <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\">\u60c5\u5831\u5316\u5b66<\/a> &gt; \u30cf\u30ed\u30e1\u30bf\u30f3\u306eNMR\u30fb\u30b1\u30df\u30ab\u30eb\u30b7\u30d5\u30c8<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">Pirika\u306e\u30b5\u30a4\u30c8\u3067\u306f\u3001\u91cd\u56de\u5e30(MR)\u6cd5\u3001\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af(NN)\u6cd5\u3001\u907a\u4f1d\u7684\u30a2\u30eb\u30b4\u30ea\u30ba\u30e0(GA)\u6cd5\u3092\u4f7f\u3063\u305f\u30c7\u30fc\u30bf\u89e3\u6790\u6cd5\u3092\u81ea\u4f5c\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u4f5c\u6210\u3057\u3066\u5229\u7528\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u305d\u308c\u3089\u304c\u3069\u3046\u3044\u3046\u610f\u5473\u3092\u6301\u3064\u306e\u304b\u30cf\u30ed\u30e1\u30bf\u30f3\u306e13C-NMR\u306e\u30b1\u30df\u30ab\u30eb\u30b7\u30d5\u30c8\u3092\u4f8b\u306b\u89e3\u8aac\u3057\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u30e1\u30bf\u30f3\u306e\uff14\u3064\u306e\u6c34\u7d20\u539f\u5b50\u3092\u30cf\u30ed\u30b2\u30f3\u539f\u5b50\uff08F,Cl,Br,I)\u306b\u5909\u3048\u3066\u5f97\u3089\u308c\u308b\u30cf\u30ed\u30e1\u30bf\u30f3\u306f\u30e1\u30bf\u30f3\u3092\u542b\u3081\u306670\u7a2e\u985e\u5b58\u5728\u3057\u307e\u3059\u3002\u30cf\u30ed\u30e1\u30bf\u30f3\u306e13C-NMR\u5316\u5b66\u30b7\u30d5\u30c8\u306f\u30cf\u30ed\u30b2\u30f3\u539f\u5b50\u6570\u306b\u5bfe\u3057\u3066\u975e\u7dda\u578b\u306a\u95a2\u4fc2\u3092\u793a\u3059\u3053\u3068\u304c\u77e5\u3089\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5143\u30c7\u30fc\u30bf\u306f\u3001\u5171\u7acb\u51fa\u7248\u306e\u300c\u30b1\u30e2\u30e1\u30c8\u30ea\u30c3\u30af\u30b9\u300d\u5316\u5b66\u30d1\u30bf\u30fc\u30f3\u8a8d\u8b58\u3068\u591a\u5909\u91cf\u89e3\u6790\u3001\u5bae\u4e0b\u82b3\u52dd\u3001\u4f50\u3005\u6728\u614e\u4e00\u304b\u3089\u6301\u3063\u3066\u304d\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalM01.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u307e\u305a\u3001\u30cf\u30ed\u30e1\u30bf\u30f3\u306e\u5316\u5b66\u30b7\u30d5\u30c8\u3068\u30cf\u30ed\u30b2\u30f3\u539f\u5b50\u6570\u306e\u30c6\u30fc\u30d6\u30eb\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002<br>\u305d\u3057\u3066\u3053\u306e\u30c7\u30fc\u30bf\u3092\u5143\u306b\u4e88\u6e2c\u5f0f\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e88\u6e2c\u6027\u80fd\u691c\u8a3c\u7528\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3068\u3057\u3066\u306f\u6b21\u306e\u3082\u306e\u3092\u4f7f\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/halMe02.jpg\" alt=\"\"><\/p>\n\n\n\n<textarea name=\"Solv\" id=\"textarea1\" cols=\"80\" rows=\"10\"><\/textarea>\n\n\n\n<h3 class=\"wp-block-heading\">\u91cd\u56de\u5e30\u6cd5 (MR:Multiple Regression)<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\u91cd\u56de\u5e30\u6cd5\u306fExcel\u306b\u3082\u642d\u8f09\u3055\u308c\u3066\u304a\u308a\u7c21\u5358\u306b\u4f7f\u3048\u307e\u3059\u3002\u4fc2\u6570\u306e\u610f\u5473\u5408\u3044\u3082\u660e\u78ba\u306a\u306e\u3067\u3001\u69d8\u3005\u306a\u5206\u91ce\u3067\u4f7f\u308f\u308c\u3066\u3044\u307e\u3059\u3002<br>\u81ea\u4f5c\u306e\u89e3\u6790\u7528\u30bd\u30d5\u30c8YSB<a href=\"https:\/\/www.pirika.com\/Education\/JP\/MOOC\/VSMR.html\">https:\/\/www.pirika.com\/Education\/JP\/MOOC\/VSMR.html<\/a>\u3092\u7528\u3044\u3066\u91cd\u56de\u5e30\u8a08\u7b97\u3092\u884c\u3063\u305f\u6240\u3001<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Chemica Shift = 29.6156*#F+14.5516*#Cl+-10.8588*#Br+-67.8264*#I+35.5578<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u3068\u306a\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e88\u6e2c\u5f0f\u3092\u4f5c\u308b\u306e\u306b\u4f7f\u3063\u305f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f\u3001<br>Max Error=56.6ppm<br>Ave. Error=14.2ppm<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe03.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e88\u6e2c\u7528\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f\u3001<br>Max Error=30.3ppm<br>Ave. Error=17.7ppm<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe04.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u3068\u306a\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">PLS\u6cd5\uff08PLS: Partial Least Squares)<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\u7a2e\u672c\u306e\u300c\u30b1\u30e2\u30e1\u30c8\u30ea\u30c3\u30af\u30b9\u300d\u3067\u306f\u3001QPLS\u6cd5\uff08Quadratic Partial Least Squares\uff09\u306b\u3088\u308b\u89e3\u6790\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002<br>\u7dda\u5f62\u91cd\u56de\u5e30\u306f\u3001\u8aac\u660e\u5909\u6570\u306e\u9593\u306b\u76f8\u95a2\u3092\u6301\u3064\u5834\u5408\uff08\u5171\u7dda\u6027\uff09\u306b\u306f\u9069\u7528\u3067\u304d\u306a\u3044\u306e\u3067\u3001PLS\u6cd5\u3092\u7528\u3044\u307e\u3059\u3002<a href=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/PLS.html\">PLS\u6cd5\u306e\u8aac\u660e\u306f\u3053\u3061\u3089<\/a><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">PLS\u6cd5\u306b\uff12\u6b21\u95a2\u6570\u3092\u5c0e\u5165\u3057\u305f\u306e\u304cQPLS\u6cd5\u3067\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Chemical Shift = 33.5+40.7*#F+15.8*#Cl-11*#Br-49.9*#I-4*#F*#F-0.6*#Cl*#Cl-0.3*#Br*#Br-6*#I*#I-3.1*#F*#Cl+2.2*#F*#Br+9.8*#F*#I+0.8*#Cl*#Br-3.8*#Cl*#I-2.7*#Br*#I<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u6700\u521d\u306e\uff14\u3064\u306e\u9805\u306f\u91cd\u56de\u5e30\u3068\u540c\u3058\u3067\u3059\u304c\u3001\u305d\u306e\u5f8c\u308d\u306b10\u500b\u306e\u76f8\u4e92\u4f5c\u7528\u9805\u304c\u3064\u304d\u307e\u3059\u3002<br>\u305d\u306e\u76f8\u4e92\u4f5c\u7528\u306e\u4e2d\u306b\u3001#F*#F\u306a\u3069\u304c\u5165\u308b\u306e\u3067\u975e\u7dda\u5f62\u306e\u56de\u5e30\u5f0f\u306b\u306a\u308a\u307e\u3059\u3002<br>Max Error=36.5ppm<br>Ave. Error=11.1ppm<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe05.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e88\u6e2c\u7528\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f\u3001<br>Max Error=22.4ppm<br>Ave. Error=11.7ppm<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HaloMe06.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u3053\u306e\u3088\u3046\u306b\u3001\u7dda\u5f62\u306e\u91cd\u56de\u5e30\u3068\u6bd4\u3079\u308c\u3070\u6539\u826f\u3055\u308c\u3066\u3044\u308b\u4e8b\u304c\u5224\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af(NN)\u6cd5\uff08\u81ea\u4f5c\u30d7\u30ed\u30b0\u30e9\u30e0\uff09<\/h3>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe07.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u4eba\u9593\u306e\u8133\u3092\u6a21\u3057\u305f\u6a5f\u68b0\u5b66\u7fd2\u6cd5\u306e\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3092\u7528\u3044\u308b\u3068,<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Max Error=6.5ppm<br>Ave. Error=2.2ppm<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe08.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e88\u6e2c\u7528\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f\u3001<br>Max Error=3.3ppm<br>Ave. Error=1.9ppm<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe09.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u3068\u975e\u5e38\u306b\u9ad8\u3044\u4e88\u6e2c\u6027\u80fd\u3092\u767a\u63ee\u3067\u304d\u307e\u3059\u304c\u3001NN\u6cd5\u306f\u904e\u5b66\u7fd2\u306a\u3069\u306e\u554f\u984c\u70b9\u3082\u3042\u308a\u4f7f\u3044\u3053\u306a\u3057\u304c\u975e\u5e38\u306b\u96e3\u3057\u3044\u89e3\u6790\u6cd5\u3067\u3059\u3002<br>\u307e\u305f\u3001\u5f0f\u304c\u30d6\u30e9\u30c3\u30af\u30dc\u30c3\u30af\u30b9\u5316\u3057\u60c5\u5831\u306e\u6d41\u308c\u3092\u8ffd\u3046\u306e\u304c\u96e3\u3057\u3044\u306e\u3082\u554f\u984c\u70b9\u3067\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u79c1\u306f\u3001\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306e\u5b66\u7fd2\u904e\u7a0b\u306b\u5fd8\u5374\u52b9\u679c\u3092\u5c0e\u5165\u3059\u308b\u3001\u518d\u69cb\u7bc9\u5b66\u7fd2\u6cd5(..\/MAGICIAN\/Examples\/No6b.html)\u3092\u4f7f\u3046\u4e8b\u306b\u3088\u3063\u3066\u3053\u306e\u554f\u984c\u3092\u56de\u907f\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u591a\u9805\u5f0f\u5c55\u958b(PEM-\u73fe\u5728\u306fMIRAI\u6cd5\u3068\u547c\u3093\u3067\u3044\u308b)\u6cd5(\u81ea\u4f5c\u306e\u30bd\u30d5\u30c8\u30a6\u30a8\u30a2\u30fc)<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\u91cd\u56de\u5e30\u306b\u975e\u7dda\u5f62\u3092\u5c0e\u5165\u3059\u308b\u3002<br>\u975e\u7dda\u5f62\u6027\u3068\u3057\u3066\u3001\u30d1\u30ef\u30fc\u95a2\u6570\uff08\u6307\u6570\u95a2\u6570\uff09\u3001\u30ac\u30a6\u30b9\u95a2\u6570\u304c\u9078\u3079\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Chemical Shift=-302.46+43.844*<br>1.692*(EXP(-1*POWER((#F*0.323+-1.000),2)\/POWER(1.375,2))+0.993)*<br>1.378*(EXP(-1*POWER((#Cl*0.164+-1.896),2)\/POWER(0.995,2))+0.975)*<br>1.650*(EXP(-1*POWER((#Br*-0.184+0.064),2)\/POWER(1.032,2))+0.846)*<br>1.505*(EXP(-1*POWER((#I*-0.326+-0.139),2)\/POWER(1.875,2))+-0.540)<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4f8b\u3048\u3070\u30ac\u30a6\u30b9\u95a2\u6570\u3092\u9078\u629e\u3059\u308b\u3068\u4e0a\u8a18\u306e\u3088\u3046\u306a\u4e88\u6e2c\u5f0f\u304c\u5f97\u3089\u308c\u307e\u3059\u3002<br>\u4e00\u3064\u306e\u30ac\u30a6\u30b9\u578b\u95a2\u6570\u306f\uff15\u3064\u306e\u5909\u6570\u3092\u6c7a\u3081\u306a\u304f\u3066\u306f\u306a\u3089\u306a\u3044\u306e\u3067\u3001\u8aac\u660e\u5909\u6570\u306e\u6570\u304c\u5897\u3048\u3066\u304f\u308b\u3068\u6c7a\u5b9a\u306b\u975e\u5e38\u306b\u6642\u9593\u304c\u304b\u304b\u308b\u3068\u3044\u3046\u6b20\u70b9\u3092\u6301\u3061\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Max Error=42.9ppm<br>Ave. Error=8.8ppm<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe11.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e88\u6e2c\u7528\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f\u3001<br>Max Error=14.1ppm<br>Ave. Error=5.0ppm\u3068\u306a\u308aQPLS\u3088\u308a\u4e88\u6e2c\u6027\u80fd\u306f\u9ad8\u304f\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe12.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u3053\u306e\u65b9\u6cd5\u306e\u7279\u5fb4\u306f\u3001\u30d5\u30a3\u30fc\u30c9\u30d5\u30a9\u30ef\u30fc\u30c9\u30fb\u30bf\u30a4\u30d7\u306e\u5909\u5f62\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5(..\/MAGICIAN\/Examples\/No6c.html)\u3067\u3042\u308b\u4e8b\u3067\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u65b9\u6cd5\u8ad6\u3092\u307e\u3068\u3081\u308b\u3068\u3001<\/h2>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe13.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u3053\u3053\u3067\u3001\u4f55\u6545PEM\u3067\u30ac\u30a6\u30b9\u578b\u95a2\u6570\u3092\u7528\u3044\u305f\u306e\u304b\u3092\u8aac\u660e\u3057\u3066\u304a\u304d\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uff13\u3064\u306e\u539f\u5b50\u3092\u56fa\u5b9a\u3057\u3066\u3001\u6b8b\u308a\u3092H, F, Cl, Br, I\u3068\u5909\u5316\u3055\u305b\u3001\u30b1\u30df\u30ab\u30eb\u30b7\u30d5\u30c8\u3092\u30d7\u30ed\u30c3\u30c8\u3059\u308b\u3068F\u306e\u3068\u3053\u308d\u3067\u5c71\u72b6\u306b\u306a\u308b\u4e8b\u304c\u4e0b\u56f3\u304b\u3089\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u3054\u306e\u3088\u3046\u306a\u4e0a\u306b\u51f8\u306e\u73fe\u8c61\u3092\u8a18\u8ff0\u3059\u308b\u306e\u306b\u306f\u30ac\u30a6\u30b9\u578b\u95a2\u6570\u304c\u9069\u3057\u3066\u3044\u3066\u3001\u7cbe\u5ea6\u304c\u9ad8\u304f\u306a\u308b\u306e\u3067\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe14.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u3064\u307e\u308a\u3001\u76f8\u4e92\u4f5c\u7528\u3060\u3001\u975e\u7dda\u5f62\u6027\u3060\u306e\u3068\u8a00\u3046\u524d\u306b\u3001\u7269\u6027\u63a8\u7b97\u5f0f\u3092\u4f5c\u308b\u524d\u306b\u306f\u3001\u73fe\u8c61\u3092\u826f\u304f\u8003\u3048\u308b\u4e8b\u304c\u91cd\u8981\u306a\u306e\u3067\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u95c7\u96f2\u306b\u3084\u308c\u3070\u3067\u304d\u308b\u306a\u3089\u3001\u5316\u5b66\u8005\u304c\u3084\u308b\u5fc5\u8981\u306f\u7121\u304f\u3001\u6570\u5b66\u8005\u3001\u7d71\u8a08\u5b66\u8005\u304c\u3084\u308c\u3070\u826f\u3044\u306e\u3067\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5b66\u751f\u306b\u306fNN\u6cd5\u3084PEM\u6cd5\u306e\u89e3\u6790\u30c4\u30fc\u30eb\u306f\u63d0\u4f9b\u3057\u3066\u3044\u307e\u305b\u3093\u3002<br>\u89e3\u6790\u30c4\u30fc\u30eb\u3092\u3044\u3058\u304f\u308b\u3088\u308a\u3082\u3001\u5148\u306b\u300c\u73fe\u8c61\u3092\u3088\u304f\u8003\u3048\u308b\u300d\u7656\u3092\u3064\u3051\u3066\u3082\u3089\u3046\u305f\u3081\u3067\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">YSB\u3092\u7528\u3044\u305f\u89e3\u6790<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">\u6388\u696d\u3067\u4f7f\u3063\u3066\u3044\u308bYSB\u89e3\u6790\u30bd\u30d5\u30c8\u306e\u30af\u30ed\u30b9\u30bf\u30fc\u30e0\u3092\u5c0e\u304d\u3060\u3059\u6a5f\u80fd\u306fQPLS\u306b\u8fd1\u3044\u3067\u3059\u3002<br>\u3053\u306eYSB\u3092\u7528\u3044\u3066\u3053\u306e\u73fe\u8c61\u3092\u89e3\u6790\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/halMe15.jpg\" alt=\"\"><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u30c6\u30fc\u30d6\u30eb\u3092\u30b3\u30d4\u30fc\u3057\u3001YSB\u306eInput Data\u306b\u30da\u30fc\u30b9\u30c8\u3057\u3066Read\u30dc\u30bf\u30f3\u3092\u62bc\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u305d\u3057\u3066Cross Term #\u306b5\u3092\u5165\u308c\u3066Calc. MR\u30dc\u30bf\u30f3\u3092\u62bc\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u3059\u308b\u3068\u901a\u5e38\u306e\u91cd\u56de\u5e30(Cross Term=0)\u306b\u52a0\u3048\u3001\u76f8\u95a2\u4fc2\u6570\u306eR^2\u3092\u9ad8\u304f\u3059\u308b\u30af\u30ed\u30b9\u30bf\u30fc\u30e0\u30921\u304b\u3089\u9806\u306b5\u3064\u9078\u629e\u3057\u305f\u5834\u5408\u306e\u30e2\u30c7\u30eb\u5f0f\u3092\u5410\u304d\u51fa\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u3053\u3053\u3067\u306f\u3001Cross Term#2\u306e\u5f0f\u3092\u30b3\u30d4\u30fc\u3057\u3001\u8868\u8a08\u7b97\u30bd\u30d5\u30c8\u306e\uff12\u884c\u76ee\u306b\u8cbc\u4ed8\u3051\u3066\u307f\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/halMe16.jpg\" alt=\"\"><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u9078\u3070\u308c\u305f\u30af\u30ed\u30b9\u30bf\u30fc\u30e0\u306fF2<em>F2(\u30e8\u30a6\u7d20<\/em>\u30e8\u30a6\u7d20)\u3068C2*C2(\u30d5\u30c3\u7d20\uff0a\u30d5\u30c3\u7d20)\u306e2\u3064\u3068\u306a\u308a\u307e\u3059\u3002<br>\u5f0f\u3092\u69cb\u7bc9\u3057\u305f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f<br>Max Error=27.3ppm<br>Ave. Error=9.3ppm<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e88\u6e2c\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f<br>Max Error=18.8ppm<br>Ave. Error=5.9ppm<br>\u3068\u306a\u308a\u3001QPLS\u3088\u308a\u7cbe\u5ea6\u306f\u826f\u304f\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe17.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u305d\u3053\u3067\u3001\u30c6\u30fc\u30d6\u30eb\u306b\u3001I*I\u3068F*F\u306e\u30ab\u30e9\u30e0\u3092\u7d99\u304e\u8db3\u3057\u3001\u518d\u3073YSB\u3067\u8a08\u7b97\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe18.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe19.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u3059\u308b\u3068\u3001\u6b21\u306b\u9078\u3070\u308c\u305f\u30af\u30ed\u30b9\u30bf\u30fc\u30e0\u306f\u3001F2*G2(\u30e8\u30a6\u7d20*\u30e8\u30a6\u7d20*\u30e8\u30a6\u7d20)\u3068E2*E2(\u81ed\u7d20*\u81ed\u7d20)\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5f0f\u3092\u69cb\u7bc9\u3057\u305f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f<br>Max Error=21.5ppm<br>Ave. Error=6.9ppm<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e88\u6e2c\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f<br>Max Error=13.4ppm<br>Ave. Error=8.2ppm<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u3053\u306e\u3088\u3046\u306b\u3001YSB\u3092\u3046\u307e\u304f\u4f7f\u3048\u3070\u3001\u4e88\u6e2c\u5f0f\u306e\u69cb\u9020\u306f\u975e\u5e38\u306b\u660e\u77ad\u306a\u307e\u307e\u3001\u975e\u7dda\u5f62\u9805\u3092\u5c0e\u5165\u3067\u304d\u308b\u4e8b\u304c\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u8ab2\u984c\uff1a<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Chemical Shift=a*F#+b*Cl#+c*Br#+d*I#+e*I#*I#+f*F#*F#+g*I#*I#*I#+h*Br#*Br#<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">a\u304b\u3089h\u306e\u4fc2\u6570\u3092\u6c42\u3081\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/ChemoInfo\/images\/HalMe20.jpg\" 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