Template:MassBank/Matrix
From Metabolomics.JP
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| Line 233: | Line 233: | ||
---Main Program--- | ---Main Program--- | ||
| − | local ruler = nil; | + | local ruler = nil; ---first line (list of fragments)--- |
| − | local 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--- | ||
| Line 243: | Line 244: | ||
---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 | ||
| − | 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 | ||
z = string.gsub(x,"*", "") | z = string.gsub(x,"*", "") | ||
| Line 272: | Line 278: | ||
---Check Fragments--- | ---Check Fragments--- | ||
for i,v in pairs(fragments) do | 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 | 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 | ||
| Line 291: | Line 298: | ||
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'# '''" .. mass(axis[i]) .. "'''<br/>" .. axis[i]) | + | ---If some fragments are 'focused' then highlight the axis--- |
| + | if (focused[axis[i]] ~= nil) then | ||
| + | print("#style='text-align:right;color:red'# '''" .. mass(axis[i]) .. "'''<br/>" .. axis[i]) | ||
| + | else | ||
| + | print("#style='text-align:right'# '''" .. mass(axis[i]) .. "'''<br/>" .. axis[i]) | ||
| + | end | ||
end | end | ||
---Rows--- | ---Rows--- | ||
Revision as of 14:56, 7 April 2011
| General Index | Ion Frequency | Prec.-Product | Neutral Loss | Help |
| IDs and Links | |
|---|---|
| MassBank | [1] |
| CAS | |
| Keio ID | |
Contents |
Top 10 Similar Molecules of
| About the comparison measure | |
|---|---|
| The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules:
|
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。 |
- 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
| 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。 |
./lua: /tmp/mw_ex_lua_xM6iGx:110: attempt to index global 'focused' (a nil value) No "ION INFO" line in the form &&(formula)&&(formula)&&...&&
| MassBank/Matrix
|
|---|
