Template:MassBank/Matrix

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−
{{#replace:
+
{{MassBank/Header}}
 +
{{#def:MASSBANKID|{{#substring:{{PAGENAME}}|0|{{#expr:{{#length:{{PAGENAME}}}}-1}}}}}}
 +
{{#def:dataline|{{#SearchLine:{{PAGENAME}}|Index|MassBank/Molecules}}}}
 +
<!---化合物組成式の正規表現--------->{{#def:FORMULA_PAT|(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(C?l?[2-9]?)(F?[2-9]?)(I?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)}}
 +
<!---化合物組成式に出てくる文字列--->{{#def:FORMULA_CHAR|CHFINOPSl0-9%*}}
 +
<!---化合物組成式に使われる原子----->{{#def:ATOM|{"C", "H", "Cl", "F", "I", "N", "O", "P", "S"} }}
 +
<!---各原子の質量(上のリスト)------->{{#def:MASS|{12, 1, 35, 19, 127, 14, 16, 31, 32} }}
 +
<!---化合物の名前------------------->{{#def:NAME|{{#nth:{{#var:dataline}}|6|&&}}}}
 +
 
 +
<span style="float:right;">
 +
[[Image:{{#var:MASSBANKID}}.png|150px]]<br/>
 +
<big>{{#var:NAME}}</big><br/>
 +
</span>
 +
 
 +
<div>
 +
{| class="wikitable nowraplinks" border="1" cellpadding="2" cellspacing="1" style="float: right; clear: none; margin: 1em 1em 1em 1em"
 +
|-
 +
! colspan="2" | IDs and Links
 +
|- class
 +
| style="width: 35%;" | [http://massbank.jp/ MassBank]
 +
| style="width: 65%;" | [http://www.massbank.jp/jsp/FwdRecord.jsp?id={{#var:MASSBANKID}} {{#var:NAME}}]
 +
|- class{{#nth:{{#var:dataline}}|3|&&}}="hiddenStructure"
 +
| style="width: 35%;" | [https://scifinder.cas.org/ CAS]
 +
| style="width: 65%;" | {{#nth:{{#var:dataline}}|3|&&}}
 +
|- class
 +
| style="width: 35%;" | Keio ID
 +
| style="width: 65%;" | {{#nth:{{#var:dataline}}|4|&&}}
 +
|}
 +
 
 +
==Top 10 Similar Molecules of {{#var:NAME}}==
 +
{| class="wikitable collapsible collapsed"
 +
! Ranking
 +
! About scoring
 +
|-
 +
|
 +
{{#repeat:MassBank/Matrix/RankingLink|1|
 
{{#lua:
 
{{#lua:
−
   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]?)";
+
   function intersection(x, y)
−
  FORMULA_CHAR = "CHNOPSl0-9";
+
    local z = {}
−
  ATOMS = {"C", "H", "Cl", "N", "O", "P", "S"};
+
    local i = 1
−
   MASS = {C=12, H=1, Cl=35, N=14, O=16, P=31, S=32};
+
    local j = 1
 +
    repeat
 +
      if (x[i] == y[j])
 +
        then table.insert(z, x[i]) i = i + 1 j = j + 1 end
 +
      if (i > table.getn(x) or j > table.getn(y))
 +
        then break end
 +
      if (x[i] > y[j]) then j = j + 1 end
 +
      if (j > table.getn(y)) then break end
 +
      if (x[i] < y[j]) then i = i + 1 end
 +
      if (i > table.getn(x)) then break end
 +
    until false
 +
    return z
 +
   end
  
−
   function map(f, list)
+
   Name = {}
−
     local ret = {}
+
  Ions = {}
−
     for _, v in pairs(list) do
+
  Freq = {}
−
        table.insert(ret, f(v))
+
  total = 0
 +
  ---Register Ions---
 +
  ---全ページのイオンヘッダーにおける頻度を登録。最初の要素はページ名---
 +
  for id, frag in stdin:gmatch("&&([%a%d]+)&&([%S]+)") do
 +
    table.insert(Name, id)
 +
     T = {}
 +
     for f in string.gmatch(frag,"([%a%d]+)&&") do
 +
      table.insert(T, f)
 +
      if (Freq[f]) then Freq[f] = Freq[f] + 1 else Freq[f] = 1 total = total + 1 end
 
     end
 
     end
−
     return ret
+
     table.sort(T)
 +
    table.insert(Ions, T)
 
   end
 
   end
−
    
+
   ---Compute Similarity---
−
   function pairlis(x,y)
+
   Rank = {}
−
     local ret = {}
+
  Score = {}
−
     for i,v in pairs(x) do
+
  for i=2, table.getn(Ions) do
−
       table.insert(ret, {v, y[i]})
+
     R = intersection(Ions[i], Ions[1])
 +
     if (table.getn(R) > 0) then
 +
      inf = 0
 +
      for _,v in pairs(R) do
 +
        inf = inf - math.log(Freq[v]/total)
 +
      end
 +
      inf = math.floor(inf*100) + i * 0.0001
 +
       table.insert(Score, inf)
 +
      Rank[inf] = i
 
     end
 
     end
−
    return ret
 
 
   end
 
   end
 +
  table.sort(Score)
 +
  ---Output Similarity---
 +
  for i=table.getn(Score), math.max(table.getn(Score)-9,1), -1 do
 +
    print(Name[ Rank[Score[i]] ] .. " Score:" ..math.floor(Score[i])/100)
 +
  end
 +
|
 +
&&{{PAGENAME}}&&{{#car:{{{data}}}}}
 +
{{#SearchLine:^&&_%&&|MassBank}}
 +
}}
 +
}}
 +
|valign="top"|
 +
The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules:
 +
<math>\textstyle - \sum_{p\in shared} \log(\mbox{frequency}(p))</math>
 +
<br/>
 +
代謝物間の類似度スコアは、それらのスペクトルで共有される（アノテートされた）イオン式のシャノン情報量の総和です。
 +
|}
 +
 +
 +
=Links=
 +
{| class="wikitable collapsible collapsed"
 +
! Page list for each fragment
 +
|-
 +
|
 +
{{#repeat:MassBank/SearchFgmt|1|
 +
{{#lua:
 +
  ---find and print Ruler---
 +
  ---ヘッダー部分を分解するだけ---
 +
  for line in stdin:gmatch("[%S ,]+") do
 +
    if (string.find(line, "^&&[&%a%d]+&&$") ~= nil) then
 +
      print(line) return
 +
    end
 +
  end
 +
|{{{data|CHClFINOPS}}}
 +
}}|&&}}
 +
|}
 +
 +
==Annotations==
 +
{{#ifeq:{{NAMESPACE}}|Ojima|
 +
<div style="float:right">
 +
{{#ifexists:Image:Fragmentation:{{PAGENAME}}.png|[[Image:Fragmentation:{{PAGENAME}}.png]]}}
 +
</div>
 +
}}
 +
{{#replace:
 +
{{#lua:
 +
  ---print comments---
 +
  FORMULA_PAT = "{{#var:FORMULA_PAT}}"
 +
  FORMULA_CHAR = "{{#var:FORMULA_CHAR}}"
 +
  ATOM = {{#var:ATOM}}
 +
  MASS = {{#var:MASS}}
  
 
   function toFormula(t)
 
   function toFormula(t)
−
     for i=1,table.getn(t) do
+
     for i,v in pairs(t) do
−
       if (t[i] == "")
+
       if (v == "")
 
       then t[i] = 0
 
       then t[i] = 0
−
       else if (t[i] == ATOMS[i])
+
       else if (v == ATOM[i])
 
         then t[i] = 1
 
         then t[i] = 1
−
         else t[i]=tonumber(string.sub(t[i],1+string.len(ATOMS[i])))
+
         else t[i]=tonumber(string.sub(v,1+string.len(ATOM[i])))
 
         end
 
         end
 
       end
 
       end
Line 35: Line 147:
 
   end
 
   end
  
−
   function toMass(str)
+
   function mass(str)
−
     local t = {toFormula(string.match(str,FORMULA_PAT))}
+
     local t = toFormula({string.match(str,FORMULA_PAT)})
 
     ret = 0;
 
     ret = 0;
−
     for i=1, table.getn(t) do
+
     for i,v in pairs(t) do
−
       ret = ret + t[i] * MASS[i];
+
       ret = ret + t[i] * MASS[i]
 
     end
 
     end
 
     return ret;
 
     return ret;
 
   end
 
   end
  
−
   function atomicNum(atom, str)
+
   ret = ""
−
    if (str == "") then return 0 end
+
  comment = "";
−
     if (MASS[str] ~= nil) then return 1 end
+
  head = "";
−
     if (str == atom) then return 1 end
+
  tail = "";
−
    if (string.len(str) > 2 and MASS[string.sub(str,1,2)] ~= nil)
+
  for line in stdin:gmatch("[%S ,]+") do
−
       then return tonumber(string.sub(str,3));
+
    repeat
−
    else return tonumber(string.sub(str,2));
+
     if (string.find(line, "^&&[&%a%d]+&&$") ~= nil) then break end
 +
     local h, t = string.match(line, "^&&(["..FORMULA_CHAR.."]+) *: *(["..FORMULA_CHAR.." ]+)$");
 +
    if (h ~= nil and t ~= nil) then
 +
       if (comment ~= "") then
 +
        ret = ret .."~-\n~~"..head.." ('''"..mass(head).."''')".." ~~ "..tail.." ('''"..mass(tail).."''')".."\n~~ "..comment.."\n"
 +
        comment = ""
 +
      end
 +
      head = h; tail = t
 +
      break
 
     end
 
     end
 +
    ---comment lines---
 +
    comment = comment .. line.."\n"
 +
    until true
 +
  end
 +
  ---process the last comment (head=precursor, tail=product)---
 +
  if (comment ~= "") then
 +
    ret = ret .. "~-\n~~"..head.." ('''"..mass(head).."''')".." ~~ "..tail.." ('''"..mass(tail).."''')".."\n~~ "..comment.."\n"
 +
  end
 +
  if (ret ~= "") then
 +
    ret = '{~ class="wikitable sortable"\n!Precursor~~Product~~Comments\n'.. ret ..'~}'
 +
    print(ret)
 +
  end
 +
|{{{data|CHClFINOPS}}}
 +
}}
 +
|~|{{#bar:}}}}
 +
 +
==Precursor-Product Relationship==
 +
{| class="collapsible collapsed"
 +
! colspan="2"| About the PP Table (行列表示について)
 +
|-
 +
|The matrix is viewed columnwise. The topmost precursor ion in bold face produces the product ions beneath it.
 +
Each formula in matrix cells corresponds to the neutral loss. Blackout cells indicate products that cannot be derived, and orange cells indicate a structurally plausible link produced by cleaving a single chemical bond (in cases of ring-opening, two bonds).
 +
|行列は列方向に見ます。最上段太字の前駆イオン(precursor ion)が直下の生成イオン群(product ions)になると解釈します。
 +
行列要素に書かれている組成式はニュートラルロスです。黒は前駆イオンから生成しえない関係、オレンジは分子構造における共有結合1本の切断（開環の場合は2本）で生じる関係を意味します。
 +
|}
 +
{{#replace:
 +
{{#lua:
 +
  FORMULA_PAT = "{{#var:FORMULA_PAT}}"
 +
  FORMULA_CHAR = "{{#var:FORMULA_CHAR}}"
 +
  ATOM = {{#var:ATOM}}
 +
  MASS = {{#var:MASS}}
 +
 +
  function toFormula(t)
 +
    for i,v in pairs(t) do
 +
      if (v == "")
 +
      then t[i] = 0
 +
      else if (v == ATOM[i])
 +
        then t[i] = 1
 +
        else t[i]=tonumber(string.sub(v,1+string.len(ATOM[i])))
 +
        end
 +
      end
 +
    end
 +
    return t
 
   end
 
   end
  
 
   function mass(str)
 
   function mass(str)
−
     local c,h,cl,n,o,p,s=string.match(str,FORMULA_PAT);
+
     local t = toFormula({string.match(str,FORMULA_PAT)})
−
    c = atomicNum("C", c) * 12;
+
     ret = 0;
−
     h = atomicNum("H", h);
+
     for i,v in pairs(t) do
−
     cl= atomicNum("Cl",cl) * 35;
+
      ret = ret + t[i] * MASS[i]
−
    n = atomicNum("N", n) * 14;
+
     end
−
    o = atomicNum("O", o) * 16;
+
     return ret;
−
     p = atomicNum("P", p) * 31;
+
−
    s = atomicNum("S", s) * 32;
+
−
     return c + h + cl + n + o + p + s;
+
 
   end
 
   end
  
 
   function diff(str1, str2)
 
   function diff(str1, str2)
 
     ---computes str1 - str2. If negative, returns nil.---
 
     ---computes str1 - str2. If negative, returns nil.---
−
     local c1,h1,cl1,n1,o1,p1,s1=string.match(str1,FORMULA_PAT);
+
     local t1 = toFormula({string.match(str1,FORMULA_PAT)})
−
     local c2,h2,cl2,n2,o2,p2,s2=string.match(str2,FORMULA_PAT);
+
     local t2 = toFormula({string.match(str2,FORMULA_PAT)})
−
    c1 = atomicNum("C", c1);
+
     for i,_ in pairs(t1) do
−
     h1 = atomicNum("H", h1);
+
      if (t1[i] < t2[i]) then return nil else t1[i] = t1[i]-t2[i] end
−
    cl1= atomicNum("Cl",cl1);
+
     end
−
    n1 = atomicNum("N", n1);
+
−
    o1 = atomicNum("O", o1);
+
−
    p1 = atomicNum("P", p1);
+
−
    s1 = atomicNum("S", s1);
+
−
    c2 = atomicNum("C", c2);
+
−
    h2 = atomicNum("H", h2);
+
−
    cl2= atomicNum("Cl",cl2);
+
−
    n2 = atomicNum("N", n2);
+
−
    o2 = atomicNum("O", o2);
+
−
    p2 = atomicNum("P", p2);
+
−
    s2 = atomicNum("S", s2);
+
−
    if (c2 > c1) then return nil; else c1 = c1 - c2; end
+
−
     if (h2 > h1) then return nil; else h1 = h1 - h2; end
+
−
    if (cl2>cl1) then return nil; else cl1 = cl1 - cl2; end
+
−
    if (n2 > n1) then return nil; else n1 = n1 - n2; end
+
−
    if (o2 > o1) then return nil; else o1 = o1 - o2; end
+
−
    if (p2 > p1) then return nil; else p1 = p1 - p2; end
+
−
    if (s2 > s1) then return nil; else s1 = s1 - s2; end
+
 
     local ret = "";
 
     local ret = "";
−
     if (c1 > 1) then ret = ret .. "C" .. c1;
+
     for i,v in pairs(t1) do
−
       else if (c1 == 1) then ret = ret .. "C"; end end
+
       if (v >= 1) then ret = ret .. ATOM[i] end
−
    if (h1 > 1) then ret = ret .. "H" .. h1;
+
       if (v > 1) then ret = ret .. v end
−
      else if (h1 == 1) then ret = ret .. "H"; end end
+
     end
−
    if (cl1 > 1) then ret = ret .. "Cl" .. cl1;
+
     return ret
−
       else if (cl1 == 1) then ret = ret .. "Cl"; end end
+
−
    if (n1 > 1) then ret = ret .. "N" .. n1;
+
−
      else if (n1 == 1) then ret = ret .. "N"; end end
+
−
     if (o1 > 1) then ret = ret .. "O" .. o1;
+
−
      else if (o1 == 1) then ret = ret .. "O"; end end
+
−
    if (p1 > 1) then ret = ret .. "P" .. p1;
+
−
      else if (p1 == 1) then ret = ret .. "P"; end end
+
−
    if (s1 > 1) then ret = ret .. "S" .. s1;
+
−
      else if (s1 == 1) then ret = ret .. "S"; end end
+
−
     return ret;
+
 
   end
 
   end
  
−
   local ruler = nil;
+
  ---Main Program---
−
   local fragments = {};
+
   local ruler = nil; ---first line (list of fragments)---
 +
   local fragments = {}; ---following lines (head : tail style)---
 +
  local focus = {}; ---formulas that should be highlighted---
 
   local x, y;
 
   local x, y;
 
   ---Read Data---
 
   ---Read Data---
 
   for line in stdin:gmatch("[%S ,]+") do
 
   for line in stdin:gmatch("[%S ,]+") do
 
     if (string.find(line, "^&&[&%a%d]+&&$") ~= nil)  
 
     if (string.find(line, "^&&[&%a%d]+&&$") ~= nil)  
−
       then ruler = string.gsub(line, "&&", " ");
+
       then ruler = string.gsub(line, "&&", " ")
−
     else
+
     elseif (string.match(line,"^&&")) then
 
       ---register fragments---
 
       ---register fragments---
−
       head, tail = string.match(line, "^(["..FORMULA_CHAR.."]+) *: *(["..FORMULA_CHAR.." ]+)$");
+
       head, tail = string.match(line, "^&&(["..FORMULA_CHAR.."]+) *: *(["..FORMULA_CHAR.." ]+)$")
 +
      if (string.match(head,"*")) then
 +
        head = string.gsub(head,"*", "")
 +
        focus[head] = head
 +
      end
 
       if (head ~= nil and tail ~= nil) then
 
       if (head ~= nil and tail ~= nil) then
−
         y = {};
+
         if (fragments[head] == nil)
 +
          then y = {} else y = fragments[head] end
 
         for x in string.gmatch(tail,"["..FORMULA_CHAR.."]+") do
 
         for x in string.gmatch(tail,"["..FORMULA_CHAR.."]+") do
−
           y[x] = x;
+
          z = string.gsub(x,"*", "")
 +
           y[x] = z
 +
          y[z] = z
 
         end
 
         end
−
         fragments[head] = y;
+
         fragments[head] = y
 +
      else
 +
        print('<span style="color:red">Ion in '..line..' does not exist.</span>')
 
       end
 
       end
 
     end
 
     end
Line 130: Line 273:
 
   ---Check Ruler---
 
   ---Check Ruler---
 
   if (ruler == nil) then
 
   if (ruler == nil) then
−
     print("No ion information in the form &&(formula)&&(formula)&&...&&");
+
     print('<span style="color:red">No "ION INFO" line in the form &&(formula)&&(formula)&&...&&</span>')
−
     ruler = "CHClONSP";
+
     ruler = "CHClFIONSP"
 
   end
 
   end
−
   x = nil;
+
   x = nil
 +
  inRuler = {}
 
   for formula in string.gmatch(ruler, "([%S]+)") do
 
   for formula in string.gmatch(ruler, "([%S]+)") do
 
     if (x ~= nil and mass(formula) > mass(x)) then
 
     if (x ~= nil and mass(formula) > mass(x)) then
−
       print("<big>Illegal ion order (check mass!): "..x.." < "..formula.."</big><br/>");
+
       print('<span style="color:red">Illegal ion order (check mass!): '..x..' < '..formula..'</span><br/>')
 +
    end
 +
    x = formula
 +
    inRuler[formula] = true
 +
  end
 +
  ---Check Fragments---
 +
  for i,v in pairs(fragments) do
 +
    ---i is head, v is a list of fragments---
 +
    if (not inRuler[i]) then print('<span style="color:red">Parent ion '..i..' does not exist.</span>') end
 +
    for j,w in pairs(v) do
 +
      j = string.gsub(j,"*","")
 +
      if (not inRuler[w]) then print('<span style="color:red">Fragment ion '..w..' does not exist.</span>') end
 
     end
 
     end
−
    x = formula;
 
 
   end
 
   end
 
   ---Write Matrix---
 
   ---Write Matrix---
−
   print("<small>");
+
   print("<small>")
−
   print('{# class ="wikitable"');
+
   print('{# class ="wikitable collapsible" style="margin:0 0 0 0"')
 
   local axis  = {};
 
   local axis  = {};
 
   local i = 1;
 
   local i = 1;
 
   for formula in string.gmatch(ruler, "([%S]+)") do
 
   for formula in string.gmatch(ruler, "([%S]+)") do
−
     axis[i] = formula;
+
     axis[i] = formula
−
     i = i + 1;
+
     i = i + 1
 
   end
 
   end
 
   ---Header---
 
   ---Header---
−
   print("#-\n");
+
   print("#-\n")
−
   print("## {{PAGENAME}} \n");
+
   print("! {{PAGENAME}} \n")
 
   for i=1, table.getn(axis) do
 
   for i=1, table.getn(axis) do
−
     print("#style='text-align:right'# " .. toMass(axis[i]) .. "<br/>" .. axis[i]);
+
  ---If some fragments are focused then highlight the axis---
 +
     if (focus[axis[i]] ~= nil) then
 +
      print("#style='text-align:right;background:red'# '''" .. mass(axis[i]) .. "'''<br/>" .. axis[i])
 +
    else
 +
      print("#style='text-align:right'# '''" .. mass(axis[i]) .. "'''<br/>" .. axis[i])
 +
    end
 
   end
 
   end
 
   ---Rows---
 
   ---Rows---
 
   for i=1, table.getn(axis) do
 
   for i=1, table.getn(axis) do
−
     print("#-\n");
+
     print("#-\n")
−
     print("#style='text-align:right'# " .. mass(axis[i]) .. "<br/>" .. axis[i]);
+
     print("#style='text-align:right'# '''" .. mass(axis[i]) .. "''' " .. axis[i])
 
     for j=1, table.getn(axis) do
 
     for j=1, table.getn(axis) do
 
       if (j < i) then
 
       if (j < i) then
 
         s = diff(axis[j],axis[i]);
 
         s = diff(axis[j],axis[i]);
 
         if (s == nil)
 
         if (s == nil)
−
           then print('#style="background-color:gray"# ');
+
           then print('#style="background-color:gray"# ')
 
         else
 
         else
 
           if (fragments[axis[j]] ~= nil and fragments[axis[j]][axis[i]] ~= nil) then
 
           if (fragments[axis[j]] ~= nil and fragments[axis[j]][axis[i]] ~= nil) then
−
             print('#style="background-color:orange"# ' .. s);
+
             ---記号の有無により色を変更---
−
           else print('## ' .. s); end
+
            if (fragments[axis[j]][axis[i].."*"] ~= nil) then
 +
              print('#style="background-color:skyblue"# ' .. s)
 +
            elseif (fragments[axis[j]][axis[i].."**"] ~= nil) then
 +
              print('#style="background-color:orange"# ' .. s)
 +
            elseif (fragments[axis[j]][axis[i].."***"] ~= nil) then
 +
              print('#style="background-color:beige"# ' .. s)
 +
            elseif (fragments[axis[j]][axis[i].."****"] ~= nil) then
 +
              print('#style="background-color:coral"# ' .. s)
 +
            else
 +
              print('#style="background-color:orange"# ' .. s)
 +
            end
 +
           else print('## ' .. s) end
 
         end
 
         end
−
       else print('#style="background-color:white"# ');
+
       else print('#style="background-color:white"# ')
 
       end
 
       end
 
     end
 
     end
−
     print("\n");
+
     print("\n")
 
   end
 
   end
−
   print("#}");
+
   print("#}")
−
   print("</small>");
+
   print("</small>")
 
   ---End of Matrix---
 
   ---End of Matrix---
 
|
 
|
−
{{{data|CHClNOPS}}}
+
{{{data|CHCFIlNOPS}}}
 
}}
 
}}
 
|#|{{#bar:}}}}
 
|#|{{#bar:}}}}
  
−
{{#repeat:MassBank/SearchFgmt|1|
+
<!---- next/prev links at the page bottom---->
 +
{{#def:KeioID|{{#ifeq:{{#substring:{{PAGENAME}}|0|2}}|KO|{{#substring:{{#nth:{{#SearchLine:{{PAGENAME}}|Index|MassBank/Molecules}}|4|&&}}|0|4}}|{{#substring:{{PAGENAME}}|0|8}}}}}}
 +
{{#repeat:MassBank/PrevNextLink|4|
 
{{#lua:
 
{{#lua:
−
   local fgmt = "";
+
   first = nil
−
   local ruler;
+
   prev = nil
−
   for line in stdin:gmatch("[%S ,]+") do
+
  next = nil
−
     if (string.find(line, ":") == nil) then
+
  last = nil
−
       ruler = line;
+
  hit = nil
 +
   for word in stdin:gmatch("(%w+)") do
 +
     if (first == nil) then first = word end
 +
    last = word
 +
    if (word == "{{#var:KeioID}}") then
 +
      hit = true
 +
      if (tmp ~= nil) then
 +
        prev = tmp
 +
      else
 +
        prev = first
 +
      end
 +
    elseif (hit) then
 +
      next = word
 +
       hit = false
 
     end
 
     end
 +
    tmp = word
 
   end
 
   end
−
   print(ruler);
+
  if (next == nil) then next = last end
−
|{{{data|CHClNOPS}}}
+
   print(first)
−
}}|&&}}
+
  print(prev)
 +
  print(next)
 +
  print(last)
 +
|{{Persist:MassBank/AllPages}}}}
 +
}}

Latest revision as of 16:27, 7 April 2011

General Index

All Molecules
KOX PR PBX COX

Ion Frequency Prec.-Product Neutral Loss Help





150px

IDs and Links
MassBank [1]
CAS
Keio ID

Contents

[edit] Top 10 Similar Molecules of


[edit] Links

[edit] Annotations

Precursor Product Comments
(0) (0) CHClFINOPS

[edit] Precursor-Product Relationship

No "ION INFO" line in the form &&(formula)&&(formula)&&...&&

MassBank/Matrix 210
CHClFIONSP
210 CHClFIONSP



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