NMR Resources
Resources to assist NMR analysis.
Resources to assist NMR analysis.
While looking for tables of NMR parameters, I found that there are very few which are downloadable and seemingly none which are immediately ready to be read into python (which I admit is a fairly niche scenario). Therefore I have used data from Alexej Jerschow’s website to generate a csv file and a python variable, both found below.
The csv of nuclides, spins, magnetic moments, gyromagnetic ratios, and quadrupole moments can be downloaded here.
For symplistic integration into python, a copyable variable is given below:
NMR_table = [
['Name', 'Nuclide', 'Spin', 'Magnetic Moment', 'Gyromagnetic Ratio (MHz/T)', 'Quadrupole Moment (fm^2)'],
['Hydrogen', '1H', '0.5', '4.83735', '42.57746460132430', '---'],
['Deuterium', '2H', '1', '1.21260', '6.53590463949470', '0.28600'],
['Helium', '3He', '0.5', '-3.68515', '-32.43603205003720', '---'],
['Tritium', '3H', '0.5', '5.15971', '45.41483118028370', '---'],
['Lithium', '6Li', '1', '1.16256', '6.26620067293118', '-0.08080'],
['Lithium', '7Li', '1.5', '4.20408', '16.54845000000000', '-4.01000'],
['Beryllium', '9Be', '1.5', '-1.52014', '-5.98370064894306', '5.28800'],
['Boron', '10B', '3', '2.07921', '4.57519531807410', '8.45900'],
['Boron', '11B', '1.5', '3.47103', '13.66297000000000', '4.05900'],
['Carbon', '13C', '0.5', '1.21661', '10.70839020506340', '---'],
['Nitrogen', '14N', '1', '0.57100', '3.07770645852245', '2.04400'],
['Nitrogen', '15N', '0.5', '-0.49050', '-4.31726881729937', '---'],
['Oxygen', '17O', '2.5', '-2.24077', '-5.77426865932844', '-2.55800'],
['Fluorine', '19F', '0.5', '4.55333', '40.07757016369700', '---'],
['Neon', '21Ne', '1.5', '-0.85438', '-3.36307127148622', '10.15500'],
['Sodium', '23Na', '1.5', '2.86298', '11.26952278792250', '10.40000'],
['Magnesium', '25Mg', '2.5', '-1.01220', '-2.60834261585015', '19.94000'],
['Aluminum', '27Al', '2.5', '4.30869', '11.10307854843700', '14.66000'],
['Silicon', '29Si', '0.5', '-0.96179', '-8.46545000000000', '---'],
['Phosphorus', '31P', '0.5', '1.95999', '17.25144000000000', '---'],
['Sulfur', '33S', '1.5', '0.83117', '3.27171633415147', '-6.78000'],
['Chlorine', '35Cl', '1.5', '1.06103', '4.17654000000000', '-8.16500'],
['Chlorine', '37Cl', '1.5', '0.88320', '3.47653283041643', '-6.43500'],
['Potassium', '39K', '1.5', '0.50543', '1.98953228161455', '5.85000'],
['Potassium', '40K', '4', '-1.45132', '-2.47372936498302', '-7.30000'],
['Potassium', '41K', '1.5', '0.27740', '1.09191431807057', '7.11000'],
['Calcium', '43Ca', '3.5', '-1.49407', '-2.86967503240704', '-4.08000'],
['Scandium', '45Sc', '3.5', '5.39335', '10.35908000000000', '-22.00000'],
['Titanium', '47Ti', '2.5', '-0.93294', '-2.40404000000000', '30.20000'],
['Titanium', '49Ti', '3.5', '-1.25201', '-2.40475161264699', '24.70000'],
['Vanadium', '50V', '6', '3.61376', '4.25047148768370', '21.00000'],
['Vanadium', '51V', '3.5', '5.83808', '11.21327743103380', '-5.20000'],
['Chromium', '53Cr', '1.5', '-0.61263', '-2.41152000000000', '-15.00000'],
['Manganese', '55Mn', '2.5', '4.10424', '10.57624385581420', '33.00000'],
['Iron', '57Fe', '0.5', '0.15696', '1.38156039900351', '---'],
['Cobalt', '59Co', '3.5', '5.24700', '10.07769000000000', '42.00000'],
['Nickel', '61Ni', '1.5', '-0.96827', '-3.81144000000000', '16.20000'],
['Copper', '63Cu', '1.5', '2.87549', '11.31876532731510', '-22.00000'],
['Copper', '65Cu', '1.5', '3.07465', '12.10269891500850', '-20.40000'],
['Zinc', '67Zn', '2.5', '1.03556', '2.66853501532750', '15.00000'],
['Gallium', '69Ga', '1.5', '2.60340', '10.24776396876680', '17.10000'],
['Gallium', '71Ga', '1.5', '3.30787', '13.02073645775120', '10.70000'],
['Germanium', '73Ge', '4.5', '-0.97229', '-1.48973801382307', '-19.60000'],
['Arsenic', '75As', '1.5', '1.85835', '7.31501583241246', '31.40000'],
['Selenium', '77Se', '0.5', '0.92678', '8.15731153773769', '---'],
['Bromine', '79Br', '1.5', '2.71935', '10.70415668357710', '31.30000'],
['Bromine', '81Br', '1.5', '2.93128', '11.53838323328760', '26.20000'],
['Krypton', '83Kr', '4.5', '-1.07311', '-1.64423000000000', '25.90000'],
['Rubidium', '85Rb', '2.5', '1.60131', '4.12642612503788', '27.60000'],
['Strontium', '87Sr', '4.5', '-1.20902', '-1.85246804462381', '33.50000'],
['Rubidium', '87Rb', '1.5', '3.55258', '13.98399000000000', '13.35000'],
['Yttrium', '89Y', '0.5', '-0.23801', '-2.09492468493000', '---'],
['Zirconium', '91Zr', '2.5', '-1.54246', '-3.97478329525992', '-17.60000'],
['Niobium', '93Nb', '4.5', '6.82170', '10.45234000000000', '-32.00000'],
['Molybdenium', '95Mo', '2.5', '-1.08200', '-2.78680000000000', '-2.20000'],
['Molybdenium', '97Mo', '2.5', '-1.10500', '-2.84569000000000', '25.50000'],
['Ruthenium', '99Ru', '2.5', '-0.75880', '-1.95601000000000', '7.90000'],
['Technetium', '99Tc', '4.5', '6.28100', '9.62251000000000', '-12.90000'],
['Ruthenium', '101Ru', '2.5', '-0.85050', '-2.19156000000000', '45.70000'],
['Rhodium', '103Rh', '0.5', '-0.15310', '-1.34772000000000', '---'],
['Palladium', '105Pd', '2.5', '-0.76000', '-1.95761000000000', '66.00000'],
['Silver', '107Ag', '0.5', '-0.19690', '-1.73307000631627', '---'],
['Silver', '109Ag', '0.5', '-0.22636', '-1.99239707059020', '---'],
['Cadmium', '111Cd', '0.5', '-1.03037', '-9.06914203769978', '---'],
['Indium', '113In', '4.5', '6.11240', '9.36547000000000', '79.90000'],
['Cadmium', '113Cd', '0.5', '-1.07786', '-9.48709883375341', '---'],
['Indium', '115In', '4.5', '6.12560', '9.38569000000000', '81.00000'],
['Tin', '115Sn', '0.5', '-1.59150', '-14.00770000000000', '---'],
['Tin', '117Sn', '0.5', '-1.73385', '-15.26103326770140', '---'],
['Tin', '119Sn', '0.5', '-1.81394', '-15.96595000000000', '---'],
['Antimony', '121Sb', '2.5', '3.97960', '10.25515000000000', '-36.00000'],
['Antimony', '123Sb', '3.5', '2.89120', '5.55323000000000', '-49.00000'],
['Tellurium', '123Te', '0.5', '-1.27643', '-11.23491000000000', '---'],
['Tellurium', '125Te', '0.5', '-1.53894', '-13.54542255864230', '---'],
['Iodine', '127I', '2.5', '3.32871', '8.57776706639786', '-71.00000'],
['Xenon', '129Xe', '0.5', '-1.34749', '-11.86039000000000', '---'],
['Xenon', '131Xe', '1.5', '0.89319', '3.51586001685444', '-11.40000'],
['Cesium', '133Cs', '3.5', '2.92774', '5.62334202679439', '-0.34300'],
['Barium', '135Ba', '1.5', '1.08178', '4.25819000000000', '16.00000'],
['Barium', '137Ba', '1.5', '1.21013', '4.76342786926888', '24.50000'],
['Lanthanum', '138La', '5', '4.06809', '5.66152329764214', '45.00000'],
['Lanthanum', '139La', '3.5', '3.15568', '6.06114544425158', '20.00000'],
['Praseodymium', '141Pr', '2.5', '5.05870', '13.03590000000000', '-5.89000'],
['Neodymium', '143Nd', '3.5', '-1.20800', '-2.31889000000000', '-63.00000'],
['Neodymium', '145Nd', '3.5', '-0.74400', '-1.42921000000000', '-33.00000'],
['Samarium', '147Sm', '3.5', '-0.92390', '-1.77458000000000', '-25.90000'],
['Samarium', '149Sm', '3.5', '-0.76160', '-1.46295000000000', '7.40000'],
['Europium', '151Eu', '2.5', '4.10780', '10.58540000000000', '90.30000'],
['Europium', '153Eu', '2.5', '1.81390', '4.67422000000000', '241.20000'],
['Gadolinium', '155Gd', '1.5', '-0.33208', '-1.30717137860235', '127.00000'],
['Gadolinium', '157Gd', '1.5', '-0.43540', '-1.71394000000000', '135.00000'],
['Terbium', '159Tb', '1.5', '2.60000', '10.23525000000000', '143.20000'],
['Dysprosium', '161Dy', '0.5', '-0.56830', '-1.46438000000000', '250.70000'],
['Dysprosium', '163Dy', '1', '0.79580', '2.05151000000000', '264.80000'],
['Holmium', '165Ho', '0.5', '4.73200', '9.08775000000000', '358.00000'],
['Erbium', '167Er', '0.5', '-0.63935', '-1.22799179441414', '356.50000'],
['Thulium', '169Tm', '1', '-0.40110', '-3.53006000000000', '---'],
['Ytterbium', '171Yb', '1.5', '0.85506', '7.52612000000000', '---'],
['Ytterbium', '173Yb', '1.5', '-0.80446', '-2.07299000000000', '280.00000'],
['Lutetium', '175Lu', '3', '2.53160', '4.86250000000000', '349.00000'],
['Lutetium', '176Lu', '1.5', '3.38800', '3.45112000000000', '497.00000'],
['Hafnium', '177Hf', '0.5', '0.89970', '1.72842000000000', '336.50000'],
['Hafnium', '179Hf', '1', '-0.70850', '-1.08560000000000', '379.30000'],
['Tantalum', '181Ta', '0.5', '2.68790', '5.16267000000000', '317.00000'],
['Tungsten', '183W', '2.5', '0.20401', '1.79564972994000', '---'],
['Rhenium', '185Re', '0.5', '3.77100', '9.71752000000000', '218.00000'],
['Osmium', '187Os', '1.5', '0.11198', '0.98563064707380', '---'],
['Rhenium', '187Re', '1.5', '3.80960', '9.81700000000000', '207.00000'],
['Osmium', '189Os', '2.5', '0.85197', '3.35360155237225', '85.60000'],
['Iridium', '191Ir', '2.5', '0.19460', '0.76585000000000', '81.60000'],
['Iridium', '193Ir', '0.5', '0.21130', '0.83190000000000', '75.10000'],
['Platinum', '195Pt', '0.5', '1.05570', '9.29226000000000', '---'],
['Gold', '197Au', '1.5', '0.19127', '0.75289837379052', '54.70000'],
['Mercury', '199Hg', '1.5', '0.87622', '7.71231431685275', '---'],
['Mercury', '201Hg', '1.5', '-0.72325', '-2.84691587554490', '38.60000'],
['Thallium', '203Tl', '1.5', '2.80983', '24.73161181836180', '---'],
['Thallium', '205Tl', '4', '2.83747', '24.97488014887780', '---'],
['Lead', '207Pb', '1.5', '1.00906', '8.88157793726598', '---'],
['Bismuth', '209Bi', '3.5', '4.54440', '6.96303000000000', '-51.60000'],
['Uranium', '235U', '3.5', '-0.43000', '-0.82761000000000', '493.60000']
]