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From Metabolomics.JP
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{| class ="wikitable"
+
{{MassBank/Matrix|data=
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{{#replace:
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&&C7H14NO3&&C7H11O3&&C5H8NO2&&C4H8NO2&&C7H13&&C4H10NO&&C6H11&&C6H7&&C4H7O&&C5H9&&C3H8N&&C4H7&&
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{{#lua:
+
C7H14NO3:C7H11O3
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  function atomicNum(atom, str)
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C7H14NO3:C4H8NO2 C4H10NO C3H8N
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    if (str == "") then return 0; end
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C4H10NO: C3H8NP
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    if (str == atom) then return 1; end
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}}
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    return tonumber(string.sub(str,2));
+
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  end
+
  
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  function mass(str)
 
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    local c,h,n,o=string.match(str,"(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)");
 
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    c = atomicNum("C", c) * 12;
 
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    h = atomicNum("H", h);
 
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    n = atomicNum("N", n) * 14;
 
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    o = atomicNum("O", o) * 16;
 
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    return c + h + n + o;
 
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  end
 
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  function diff(str1, str2)
 
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    ---computes str1 - str2. If negative, returns nil.---
 
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    local c1,h1,n1,o1=string.match(str1,"(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)");
 
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    local c2,h2,n2,o2=string.match(str2,"(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)");
 
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    c1 = atomicNum("C", c1);
 
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    h1 = atomicNum("H", h1);
 
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    n1 = atomicNum("N", n1);
 
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    o1 = atomicNum("O", o1);
 
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    c2 = atomicNum("C", c2);
 
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    h2 = atomicNum("H", h2);
 
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    n2 = atomicNum("N", n2);
 
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    o2 = atomicNum("O", o2);
 
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    if (c2 > c1) then return nil; else c1 = c1 - c2; end
 
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    if (h2 > h1) then return nil; else h1 = h1 - h2; end
 
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    if (n2 > n1) then return nil; else n1 = n1 - n2; end
 
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    if (o2 > o1) then return nil; else o1 = o1 - o2; end
 
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    local ret = "";
 
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    if (c1 > 1) then ret = ret .. "C" .. c1;
 
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      else if (c1 == 1) then ret = ret .. "C"; end end
 
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    if (h1 > 1) then ret = ret .. "H" .. h1;
 
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      else if (h1 == 1) then ret = ret .. "H"; end end
 
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    if (n1 > 1) then ret = ret .. "N" .. n1;
 
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      else if (n1 == 1) then ret = ret .. "N"; end end
 
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    if (o1 > 1) then ret = ret .. "O" .. o1;
 
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      else if (o1 == 1) then ret = ret .. "O"; end end
 
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    return ret;
 
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  end
 
−
 
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  local ruler;
 
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  local fragments = {};
 
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  local x, y;
 
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  for line in stdin:gmatch("[%S ,]+") do
 
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    if (string.find(line, "=") == nil) then ruler = line;
 
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    else ---register fragments---
 
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      head, tail = string.match(line, "([CHNO0-9]+) *= *([CHNO0-9 ]+)");
 
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      y = {};
 
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      for x in string.gmatch(tail,"[CHNO0-9]+") do
 
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        y[x] = x;
 
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      end
 
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      fragments[head] = y;
 
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    end
 
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  end
 
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  local axis  = {};
 
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  local i = 1;
 
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  for formula in string.gmatch(ruler, "([%S]+)") do
 
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    axis[i] = formula;
 
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    i = i + 1;
 
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  end
 
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  print("#-\n");
 
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  print("## sample \n");
 
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  for i=1, table.getn(axis) do
 
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    print("#style='text-align:right'# " .. mass(axis[i]) .. "<br/>" .. axis[i]);
 
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  end
 
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  for i=1, table.getn(axis) do
 
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    print("#-\n");
 
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    print("#style='text-align:right'# " .. mass(axis[i]) .. "<br/>" .. axis[i]);
 
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    for j=1, table.getn(axis) do
 
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      if (j < i) then
 
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        s = diff(axis[j],axis[i]);
 
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        if (s == nil)
 
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          then print('#style="background-color:gray"# ');
 
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        else
 
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          if (fragments[axis[j]] ~= nil and fragments[axis[j]][axis[i]] ~= nil) then
 
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            print('#style="background-color:orange"# ' .. s);
 
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          else print('## ' .. s); end
 
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        end
 
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      else print('#style="background-color:white"# ');
 
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      end
 
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    end
 
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    print("\n");
 
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  end
 
−
|
 
−
C7H14NO3 C7H11O3 C5H8NO2 C4H8NO2 C7H13 C4H10NO C6H11 C6H7 C4H7O C5H9 C3H8N C4H7
 
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C7H14NO3 = C7H11O3 C4H8NO2 C4H10NO C3H8N
 
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C4H10NO = C3H8N
 
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}}
 
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|#|{{#bar:}}}}
 
−
|}
 
  
 
<!----
 
<!----

Revision as of 01:53, 14 May 2009

General Index

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Annotations

Precursor Product Comments
(0) (0) C7H14NO3:C7H11O3

C7H14NO3:C4H8NO2 C4H10NO C3H8N C4H10NO: C3H8NP

Precursor-Product Relationship

Sandbox 160
C7H14NO3 		143
C7H11O3 		114
C5H8NO2 		102
C4H8NO2 		97
C7H13 		88
C4H10NO 		83
C6H11 		79
C6H7 		71
C4H7O 		69
C5H9 		58
C3H8N 		55
C4H7
160 C7H14NO3


143 C7H11O3 H3N


114 C5H8NO2 C2H6O


102 C4H8NO2 C3H6O C


97 C7H13 HNO3


88 C4H10NO C3H4O2


83 C6H11 CH3NO3 CO3 CH2


79 C6H7 CH7NO3 CH4O3 CH6 H4


71 C4H7O C3H7NO2 C3H4O2 CHNO HNO H3N


69 C5H9 C2H5NO3 C2H2O3 C2H4 CH2


58 C3H8N C4H6O3 C2O2 CO2 CH2O


55 C4H7 C3H7NO3 C3H4O3 CHNO2 HNO2 C3H6 H3NO C2H4 C2 O CH2



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