Template:MassBank/Matrix
From Metabolomics.JP
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FORMULA_PAT = "(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(C?l?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)"; | FORMULA_PAT = "(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(C?l?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)"; | ||
FORMULA_CHAR = "CHNOPSl0-9"; | FORMULA_CHAR = "CHNOPSl0-9"; | ||
| − | + | ATOM = {"C", "H", "Cl", "N", "O", "P", "S"}; | |
MASS = {12, 1, 35, 14, 16, 31, 32}; | MASS = {12, 1, 35, 14, 16, 31, 32}; | ||
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if (v == "") | if (v == "") | ||
then t[i] = 0 | then t[i] = 0 | ||
| − | else if (v == | + | else if (v == ATOM[i]) |
then t[i] = 1 | then t[i] = 1 | ||
| − | else t[i]=tonumber(string.sub(v,1+string.len( | + | else t[i]=tonumber(string.sub(v,1+string.len(ATOM[i]))) |
end | end | ||
end | end | ||
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local ret = ""; | local ret = ""; | ||
for i,v in pairs(t1) do | for i,v in pairs(t1) do | ||
| − | if (v >= 1) then ret = ret .. | + | if (v >= 1) then ret = ret .. ATOM[i] end |
if (v > 1) then ret = ret .. v end | if (v > 1) then ret = ret .. v end | ||
end | end | ||
Revision as of 23:42, 13 May 2009
No ion information in the form &&(formula)&&(formula)&&...&&
| MassBank/Matrix | 64 CHClONSP |
| 64 CHClONSP |
|
