Chemistry-Isotope-0.11/0040755000175200010010000000000010242746163013440 5ustar ivanNoneChemistry-Isotope-0.11/Changes0100644000175200010010000000022410242745410014720 0ustar ivanNoneRevision history for Perl extension Chemistry::Isotope 0.11 2005-05-18 - Added natural abundance table 0.10 2004-11-07 - First release Chemistry-Isotope-0.11/lib/0040755000175200010010000000000010242746163014206 5ustar ivanNoneChemistry-Isotope-0.11/lib/Chemistry/0040755000175200010010000000000010242746163016155 5ustar ivanNoneChemistry-Isotope-0.11/lib/Chemistry/Isotope.pm0100644000175200010010000023004410242746074020136 0ustar ivanNonepackage Chemistry::Isotope; $VERSION = '0.11'; # $Id: Isotope.pm,v 1.3 2005/05/18 23:14:04 itubert Exp $ use strict; use warnings; use base qw(Exporter); our @EXPORT_OK = qw(isotope_mass isotope_abundance); our %EXPORT_TAGS = (all => \@EXPORT_OK); my @masses; my %abundances; sub isotope_mass { my ($A, $Z) = @_; read_data() unless @masses; $masses[$A]{$Z}; } sub read_data { local $_; while () { last if /^$/; my ($A, $Z, $m) = split; $masses[$A]{$Z} = $m; } while () { my ($symbol, $A, $abundance) = split; $abundances{$symbol}{$A} = $abundance; } } sub isotope_abundance { my ($symbol) = shift; read_data() unless @masses; my %ret = %{$abundances{$symbol} || {}}; \%ret; } 1; =head1 NAME Chemistry::Isotope - Table of the isotopes exact mass data =head1 SYNOPSIS use Chemistry::Isotope ':all'; # get the exact atomic mass for an isotope my $m = isotope_mass(235, 92); # 235.043923094753 my $ab_table = isotope_abundance('C'); while (my ($A, $percent_ab) = each %$ab_table) { print "$A\t$percent_ab\n"; } # this should print (the order may vary): # 12 98.93 # 13 1.07 =head1 DESCRIPTION This module contains the exact mass data from the table of the isotopes. It has an exportable function, isotope_mass, which returns the mass of an atom in mass units given its mass number (A) and atomic number (Z); and a function isotope_abundance which returns a table with the natural abundance of the isotopes given an element symbol. The table of the masses includes 2931 nuclides and is taken from L (G. Audi and A.H. Wapstra, Nucl. Phys. A595, 409, 1995) The table of natural abundances includes 288 nuclides and is taken from the Commission on Atomic Weights and Isotopic Abundances report for the International Union of Pure and Applied Chemistry in Isotopic Compositions of the Elements 1989, Pure and Applied Chemistry, 1998, 70, 217. L =head1 FUNCTIONS =head2 isotope_mass($A, $Z) Return the mass for the atom with the given mass number and atomic number, or undef if the nuclide is not in the data table. =head2 isotope_abundance($symbol) Returns a hash reference with the natural abundance information for the isotopes of a given element. The hash keys are the mass numbers, and the values are the abundance percentages. For example, isotope_abundance('C') returns the following structure: { '13' => '1.07', '12' => '98.93' }; =head1 VERSION 0.11 =head1 SEE ALSO L The PerlMol website L =head1 AUTHOR Ivan Tubert-Brohman Eitub@cpan.orgE =head1 COPYRIGHT Copyright (c) 2005 Ivan Tubert-Brohman. All rights reserved. This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself. =cut __DATA__ 1 0 1.00866492199298 1 1 1.00782503039393 2 1 2.01410177601882 3 1 3.01604926463989 3 2 3.01602930745322 4 1 4.027837001106 4 2 4.00260324913957 4 3 4.027182139144 5 1 5.03950642656 5 2 5.012227668438 5 3 5.012538996256 5 4 5.0407946796 6 1 6.04498150198 6 2 6.01888804400922 6 3 6.01512226566446 6 4 6.0197253011308 7 2 7.028030239062 7 3 7.01600407487034 7 4 7.0169292552619 7 5 7.029919676854 8 2 8.0339218496316 8 3 8.02248667152204 8 4 8.00530509043137 8 5 8.0246067066082 8 6 8.0376749601548 9 2 9.043822074244 9 3 9.02678911461238 9 4 9.01218215016392 9 5 9.01332880272394 9 6 9.03104013493554 10 2 10.052399692402 10 3 10.03548063581 10 4 10.0135337423117 10 5 10.0129370664454 10 6 10.0168531409781 10 7 10.04261970474 11 3 11.04380060336 11 4 11.0216576806908 11 5 11.0093054811256 11 6 11.0114337825021 11 7 11.026795663232 12 3 12.05378456442 12 4 12.0269201943592 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262.1164795457 262 107 262.12302816532 263 103 263.11143388796 263 104 263.112539638486 263 105 263.115073202798 263 106 263.118315306282 263 107 263.12313551974 263 108 263.12871794958 264 104 264.11401039404 264 105 264.117477941806 264 106 264.11894869736 264 107 264.12474583604 264 108 264.128406621762 265 105 265.1186266341 265 106 265.121063579434 265 107 265.12517525372 265 108 265.13000620262 265 109 265.13655482224 266 106 266.12195462112 266 107 266.12700027886 266 108 266.13000620262 266 109 266.1379504297 267 107 267.1277517598 267 108 267.13177755055 267 109 267.13752101202 267 110 267.14396227722 268 108 268.13215329102 268 109 268.13880926506 268 110 268.14353285954 269 108 269.13408567058 269 109 269.13913132832 269 110 269.14514317584 270 109 270.14074164462 270 110 270.14460640374 271 109 271.14127841672 271 110 271.146077159294 272 110 272.14632407446 272 111 272.1535168206 273 110 273.1492226438 H 1 99.9885 H 2 0.0115 He 3 0.000137 He 4 99.999863 Li 6 7.59 Li 7 92.41 Be 9 100 B 10 19.9 B 11 80.1 C 12 98.93 C 13 1.07 N 14 99.632 N 15 0.368 O 16 99.757 O 17 0.038 O 18 0.205 F 19 100 Ne 20 90.48 Ne 21 0.27 Ne 22 9.25 Na 23 100 Mg 24 78.99 Mg 25 10.00 Mg 26 11.01 Al 27 100 Si 28 92.2297 Si 29 4.6832 Si 30 3.0872 P 31 100 S 32 94.93 S 33 0.76 S 34 4.29 S 36 0.02 Cl 35 75.78 Cl 37 24.22 Ar 36 0.3365 Ar 38 0.0632 Ar 40 99.6003 K 39 93.2581 K 40 0.0117 K 41 6.7302 Ca 40 96.941 Ca 42 0.647 Ca 43 0.135 Ca 44 2.086 Ca 46 0.004 Ca 48 0.187 Sc 45 100 Ti 46 8.25 Ti 47 7.44 Ti 48 73.72 Ti 49 5.41 Ti 50 5.18 V 50 0.250 V 51 99.750 Cr 50 4.345 Cr 52 83.789 Cr 53 9.501 Cr 54 2.365 Mn 55 100 Fe 54 5.845 Fe 56 91.754 Fe 57 2.119 Fe 58 0.282 Co 59 100 Ni 58 68.0769 Ni 60 26.2231 Ni 61 1.1399 Ni 62 3.6345 Ni 64 0.9256 Cu 63 69.17 Cu 65 30.83 Zn 64 48.63 Zn 66 27.90 Zn 67 4.10 Zn 68 18.75 Zn 70 0.62 Ga 69 60.108 Ga 71 39.892 Ge 70 20.84 Ge 72 27.54 Ge 73 7.73 Ge 74 36.28 Ge 76 7.61 As 75 100 Se 74 0.89 Se 76 9.37 Se 77 7.63 Se 78 23.77 Se 80 49.61 Se 82 8.73 Br 79 50.69 Br 81 49.31 Kr 78 0.35 Kr 80 2.28 Kr 82 11.58 Kr 83 11.49 Kr 84 57.00 Kr 86 17.30 Rb 85 72.17 Rb 87 27.83 Sr 84 0.56 Sr 86 9.86 Sr 87 7.00 Sr 88 82.58 Y 89 100 Zr 90 51.45 Zr 91 11.22 Zr 92 17.15 Zr 94 17.38 Zr 96 2.80 Nb 93 100 Mo 92 14.84 Mo 94 9.25 Mo 95 15.92 Mo 96 16.68 Mo 97 9.55 Mo 98 24.13 Mo 100 9.63 Ru 96 5.54 Ru 98 1.87 Ru 99 12.76 Ru 100 12.60 Ru 101 17.06 Ru 102 31.55 Ru 104 18.62 Rh 103 100 Pd 102 1.02 Pd 104 11.14 Pd 105 22.33 Pd 106 27.33 Pd 108 26.46 Pd 110 11.72 Ag 107 51.839 Ag 109 48.161 Cd 106 1.25 Cd 108 0.89 Cd 110 12.49 Cd 111 12.80 Cd 112 24.13 Cd 113 12.22 Cd 114 28.73 Cd 116 7.49 In 113 4.29 In 115 95.71 Sn 112 0.97 Sn 114 0.66 Sn 115 0.34 Sn 116 14.54 Sn 117 7.68 Sn 118 24.22 Sn 119 8.59 Sn 120 32.58 Sn 122 4.63 Sn 124 5.79 Sb 121 57.21 Sb 123 42.79 Te 120 0.09 Te 122 2.55 Te 123 0.89 Te 124 4.74 Te 125 7.07 Te 126 18.84 Te 128 31.74 Te 130 34.08 I 127 100 Xe 124 0.09 Xe 126 0.09 Xe 128 1.92 Xe 129 26.44 Xe 130 4.08 Xe 131 21.18 Xe 132 26.89 Xe 134 10.44 Xe 136 8.87 Cs 133 100 Ba 130 0.106 Ba 132 0.101 Ba 134 2.417 Ba 135 6.592 Ba 136 7.854 Ba 137 11.232 Ba 138 71.698 La 138 0.090 La 139 99.910 Ce 136 0.185 Ce 138 0.251 Ce 140 88.450 Ce 142 11.114 Pr 141 100 Nd 142 27.2 Nd 143 12.2 Nd 144 23.8 Nd 145 8.3 Nd 146 17.2 Nd 148 5.7 Nd 150 5.6 Sm 144 3.07 Sm 147 14.99 Sm 148 11.24 Sm 149 13.82 Sm 150 7.38 Sm 152 26.75 Sm 154 22.75 Eu 151 47.81 Eu 153 52.19 Gd 152 0.20 Gd 154 2.18 Gd 155 14.80 Gd 156 20.47 Gd 157 15.65 Gd 158 24.84 Gd 160 21.86 Tb 159 100 Dy 156 0.06 Dy 158 0.10 Dy 160 2.34 Dy 161 18.91 Dy 162 25.51 Dy 163 24.90 Dy 164 28.18 Ho 165 100 Er 162 0.14 Er 164 1.61 Er 166 33.61 Er 167 22.93 Er 168 26.78 Er 170 14.93 Tm 169 100 Yb 168 0.13 Yb 170 3.04 Yb 171 14.28 Yb 172 21.83 Yb 173 16.13 Yb 174 31.83 Yb 176 12.76 Lu 175 97.41 Lu 176 2.59 Hf 174 0.16 Hf 176 5.26 Hf 177 18.60 Hf 178 27.28 Hf 179 13.62 Hf 180 35.08 Ta 180 0.012 Ta 181 99.988 W 180 0.12 W 182 26.50 W 183 14.31 W 184 30.64 W 186 28.43 Re 185 37.40 Re 187 62.60 Os 184 0.02 Os 186 1.59 Os 187 1.96 Os 188 13.24 Os 189 16.15 Os 190 26.26 Os 192 40.78 Ir 191 37.3 Ir 193 62.7 Pt 190 0.014 Pt 192 0.782 Pt 194 32.967 Pt 195 33.832 Pt 196 25.242 Pt 198 7.163 Au 197 100 Hg 196 0.15 Hg 198 9.97 Hg 199 16.87 Hg 200 23.10 Hg 201 13.18 Hg 202 29.86 Hg 204 6.87 Tl 203 29.524 Tl 205 70.476 Pb 204 1.4 Pb 206 24.1 Pb 207 22.1 Pb 208 52.4 Bi 209 100 Th 232 100 Pa 231 100 U 234 0.0055 U 235 0.7200 U 238 99.2745 Chemistry-Isotope-0.11/Makefile.PL0100644000175200010010000000031510143507262015401 0ustar ivanNoneuse 5.006; use ExtUtils::MakeMaker; WriteMakefile( 'NAME' => 'Chemistry::Isotope', 'VERSION_FROM' => 'lib/Chemistry/Isotope.pm', 'PREREQ_PM' => { 'Test::Simple' => 0, }, ); Chemistry-Isotope-0.11/MANIFEST0100644000175200010010000000026510242746163014571 0ustar ivanNoneChanges lib/Chemistry/Isotope.pm Makefile.PL MANIFEST This list of files README t/Isotope.t t/pod.t META.yml Module meta-data (added by MakeMaker) Chemistry-Isotope-0.11/META.yml0100644000175200010010000000054310242746163014710 0ustar ivanNone# http://module-build.sourceforge.net/META-spec.html #XXXXXXX This is a prototype!!! It will change in the future!!! XXXXX# name: Chemistry-Isotope version: 0.11 version_from: lib/Chemistry/Isotope.pm installdirs: site requires: Test::Simple: 0 distribution_type: module generated_by: ExtUtils::MakeMaker version 6.17 Chemistry-Isotope-0.11/README0100644000175200010010000000261110242745523014314 0ustar ivanNoneChemistry::Isotope version 0.11 =============================== This module contains the exact mass data from the table of the isotopes. It has an exportable function, isotope_mass, which returns the mass of an atom in mass units given its mass number (A) and atomic number (Z); and a function isotope_abundance which returns a table with the natural abundance of the isotopes given an element symbol. The table of the masses includes 2931 nuclides and is taken from L (G. Audi and A.H. Wapstra, Nucl. Phys. A595, 409, 1995) The table of natural abundances includes 288 nuclides and is taken from the Commission on Atomic Weights and Isotopic Abundances report for the International Union of Pure and Applied Chemistry in Isotopic Compositions of the Elements 1989, Pure and Applied Chemistry, 1998, 70, 217. L CHANGES SINCE VERSION 0.10 - Added natural abundance table INSTALLATION To install this module type the following: perl Makefile.PL make make test make install DEPENDENCIES This module requires these other modules and libraries: - Test::More (already a core module since perl 5.7.3) COPYRIGHT AND LICENSE Copyright (C) 2005 Ivan Tubert-Brohman This library is free software; you can redistribute it and/or modify it under the same terms as Perl itself. Chemistry-Isotope-0.11/t/0040755000175200010010000000000010242746163013703 5ustar ivanNoneChemistry-Isotope-0.11/t/Isotope.t0100644000175200010010000000123010242736375015507 0ustar ivanNoneuse Test::More; use Data::Dumper; #plan 'no_plan'; plan tests => 6; my $TOL = 0.00001; use Chemistry::Isotope qw(:all); # Mass tests my $m = isotope_mass(235, 92); is_float($m, 235.043923094753, "235U"); $m = isotope_mass(235, 6); ok(! defined $m, "235C"); $m = isotope_mass(400, 180); ok(! defined $m, "400, 180"); # Abundance tests my $ab = isotope_abundance('C'); is_float($ab->{12}, 98.93, "12C abundance"); is_float($ab->{13}, 1.07, "13C abundance"); $ab = isotope_abundance('Xyz'); is ( scalar keys %$ab, 0, 'Xyz abundance'); ################# sub is_float { my ($got, $expected, $name) = @_; ok( abs($got-$expected) < $TOL, $name); } Chemistry-Isotope-0.11/t/pod.t0100644000175200010010000000040610143507263014643 0ustar ivanNoneuse Test::More; my @files = (glob("lib/*/*.pm")); my $n = @files; eval 'use Test::Pod'; if ($@) { plan skip_all => "You don't have Test::Pod installed"; } else { plan tests => $n; } for my $file (@files) { pod_file_ok($file, "POD for '$file'"); }