package 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 $_;
while (<DATA>) {
last if /^$/;
my ($A, $Z, $m) = split;
$masses[$A]{$Z} = $m;
}
while (<DATA>) {
my ($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<http://ie.lbl.gov/txt/awm95.txt> (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<http://www.iupac.org/publications/pac/1998/pdf/7001x0217.pdf>
=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<Chemistry::Atom>
The PerlMol website L<http://www.perlmol.org/>
=head1 AUTHOR
Ivan Tubert-Brohman E<lt>itub@cpan.orgE<gt>
=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__
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253 99 253.084817506609
253 100 253.085176070372
253 101 253.08727914346
253 102 253.090650072248
253 103 253.095255576866
253 104 253.10069844596
254 97 254.09060713048
254 98 254.087316717507
254 99 254.088015594781
254 100 254.086847578692
254 101 254.089726824236
254 102 254.090948517536
254 103 254.096618978
254 104 254.10016167386
255 98 255.09103654816
255 99 255.090266816969
255 100 255.089955489151
255 101 255.091075195751
255 102 255.093231946049
255 103 255.096769274188
255 104 255.101492868668
255 105 255.10735442
256 98 256.0933983454
256 99 256.093591583356
256 100 256.091766558216
256 101 256.094053207362
256 102 256.094275431011
256 103 256.0987660664
256 104 256.10118154085
256 105 256.10810590094
257 99 257.09597485148
257 100 257.095098839413
257 101 257.095534698358
257 102 257.096855157724
257 103 257.099603430876
257 104 257.1030602432
257 105 257.107858985774
258 100 258.097069866564
258 101 258.098425752889
258 102 258.098197087974
258 103 258.10187934458
258 104 258.103564808974
258 105 258.10939415398
258 106 258.11315155868
259 100 259.10059109154
259 101 259.100505208004
259 102 259.10102050922
259 103 259.102995830548
259 104 259.105626013838
259 105 259.10971621724
259 106 259.11465452056
260 101 260.1035970153
260 102 260.102641560962
260 103 260.105572336628
260 104 260.106431171988
260 105 260.111423152518
260 106 260.11443981172
260 107 260.1218472667
261 102 261.1057441037
261 103 261.106946473204
261 104 261.10875002746
261 105 261.112110220806
261 106 261.11615748244
261 107 261.121804324932
262 102 262.10756912884
262 103 262.10971621724
262 104 262.10993092608
262 105 262.114149954786
262 106 262.1164795457
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
