Template:MassBank/Matrix
From Metabolomics.JP
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<!---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"} }} | <!---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} }} | <!---各原子の質量(上のリスト)------->{{#def:MASS|{12, 1, 35, 19, 127, 14, 16, 31, 32} }} | ||
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if (fragments[head] == nil) then y = {} else y = fragments[head] end | 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] = | + | z = string.gsub(x,"*", "") |
| + | y[x] = z | ||
| + | y[z] = z | ||
end | end | ||
fragments[head] = y | fragments[head] = y | ||
| Line 232: | Line 234: | ||
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 | ||
| Line 238: | Line 240: | ||
end | end | ||
x = formula | x = formula | ||
| − | + | inRuler[formula] = true | |
end | end | ||
---Check Fragments--- | ---Check Fragments--- | ||
for i,v in pairs(fragments) do | for i,v in pairs(fragments) do | ||
| − | if (not | + | 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 | for j,w in pairs(v) do | ||
| − | if (not | + | j = string.gsub(j,"*","") |
| + | if (not inRuler[j]) then print('<span style="color:red">Fragment ion '..j..' does not exist.</span>') end | ||
end | end | ||
end | end | ||
Revision as of 15:46, 27 June 2009
| General Index | Ion Frequency | Prec.-Product | Neutral Loss | Help |
Contents |
Top 10 Similar Molecules of MassBank/Matrix
Similarity score is defined as the sum of Shannon entropy of shared ionic formulas.
- 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
Links
Annotations
| Precursor | Product | Comments |
|---|---|---|
| (0) | (0) | CHClFINOPS |
Precursor-Product Relationship
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).
No "ION INFO" line in the form &&(formula)&&(formula)&&...&&
| ID: MassBank/Matrix | 210 CHClFIONSP |
| 210 CHClFIONSP |
|
