Doc:MassBank/PPR

How to Create Precursor-Product Page

Step1

まず以下のスロットにイオンのリストを半角スペース区切りで質量の降順に入力してください。 その後、Createボタンを押してください。

Step2

生成された文字列がページソースの基本です。

{{#lua:

 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]?)";
 FORMULA_CHAR = "CHFINOPSl0-9";
 ATOM = {"C", "H", "Cl", "F", "I", "N", "O", "P", "S"};
 MASS = {12, 1, 35, 19, 127, 14, 16, 31, 32};

 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

 function mass(str)
   local t = toFormula({string.match(str,FORMULA_PAT)})
   ret = 0;
   for i,v in pairs(t) do
     ret = ret + t[i] * MASS[i]
   end
   return ret;
 end

 function diff(str1, str2)
   ---computes str1 - str2. If negative, returns nil.---
   local t1 = toFormula({string.match(str1,FORMULA_PAT)})
   local t2 = toFormula({string.match(str2,FORMULA_PAT)})
   for i,_ in pairs(t1) do
     if (t1[i] < t2[i]) then return nil else t1[i] = t1[i]-t2[i] end
   end
   local ret = "";
   for i,v in pairs(t1) do
     if (v >= 1) then ret = ret .. ATOM[i] end
     if (v > 1) then ret = ret .. v end
   end
   return ret
 end

 local list = {}
 local x = nil
 for formula in stdin:gmatch("([%S]+)") do
   if (x ~= nil and mass(formula) > mass(x)) then
     print('Illegal ion order (check mass!): '..x..' < '..formula..'
')
   end
   x = formula
   table.insert(list, formula)
 end
 print("

General Index

All Molecules KOX PR PBX COX

Ion Frequency

Prec.-Product

Neutral Loss

Help

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IDs and Links
MassBank	[1]
CAS
Keio ID

Top 10 Similar Molecules of

Ranking	About scoring
KOX00662p Score:19.04 KOX00276p Score:19.04 KOX00039p Score:10.76 KOX00795p Score:8.27 KOX00740p Score:8.27 KOX00739p Score:8.27 KOX00547p Score:8.27 KOX00292p Score:8.27 KOX00102p Score:8.27 KOX00700p Score:5.38	The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules: $\textstyle - \sum_{p\in shared} \log(\mbox{frequency}(p))$ 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

Page list for each fragment

Annotations

Precursor	Product	Comments
(0)	(0)	") print(table.concat(list,"&&")) for i=1,table.getn(list)-1 do label = false str = "&&"..list[i]..":" for j=i+1,table.getn(list) do if (diff(list[i],list[j])) then str = str .. " " ..list[j] label = true end end if (label) then print(str) end end

Precursor-Product Relationship

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。

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

MassBank/PPR	210 CHClFIONSP
210 CHClFIONSP

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