Doc:MassBank/PPR
From Metabolomics.JP
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{{#formtag:form|method="post" action="/wiki/Doc:MassBank/PPR"| | {{#formtag:form|method="post" action="/wiki/Doc:MassBank/PPR"| | ||
− | |||
{{#formtag:input|type="text" name="Ions" size="60" value="C6H12 C7H10"}} | {{#formtag:input|type="text" name="Ions" size="60" value="C6H12 C7H10"}} | ||
− | |||
{{#formtag:input|type="submit" value="Create"}} | {{#formtag:input|type="submit" value="Create"}} | ||
− | |||
}} | }} | ||
===Step2=== | ===Step2=== | ||
− | + | 生成された文字列がページソースの基本です。 | |
+ | |||
{{#lua: | {{#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_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]?)"; | ||
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table.insert(list, formula) | table.insert(list, formula) | ||
end | end | ||
+ | print("<nowiki>{{MassBank/Matrix|data=") | ||
+ | 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 | ||
+ | |||
|{{#get:Ions}}}} | |{{#get:Ions}}}} | ||
を、 | を、 |
Revision as of 21:02, 3 June 2009
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("{{MassBank/Matrix|data=") 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 |{{#get:Ions}}}} を、