Template:MassBank/Matrix
From Metabolomics.JP
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{{MassBank/Header}} | {{MassBank/Header}} | ||
| − | + | {{#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} }} | ||
| + | <!---化合物の名前------------------->{{#def:NAME|{{#nth:{{#var:dataline}}|6|&&}}}} | ||
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<span style="float:right;"> | <span style="float:right;"> | ||
[[Image:{{PAGENAME}}.png|150px]]<br/> | [[Image:{{PAGENAME}}.png|150px]]<br/> | ||
| − | <big> | + | <big>{{#var:NAME}}</big><br/> |
</span> | </span> | ||
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|} | |} | ||
| − | =Top 10 Similar Molecules of {{ | + | =Top 10 Similar Molecules of {{#var:NAME}}= |
{| class="collapsible collapsed" | {| class="collapsible collapsed" | ||
! About the comparison measure | ! About the comparison measure | ||
Revision as of 02:52, 17 September 2009
| General Index | Ion Frequency | Prec.-Product | Neutral Loss | Help |
| IDs and Links | |
|---|---|
| MassBank | MassBank/Matrix |
| CAS | |
| Keio ID | |
Contents |
Top 10 Similar Molecules of
| About the comparison measure | |
|---|---|
| Similarity score is defined as the sum of Shannon entropy of shared ionic formulas:
|
類似度スコアはスペクトル間で共有する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。 |
No "ION INFO" line in the form &&(formula)&&(formula)&&...&&
| MassBank/Matrix | 210 CHClFIONSP |
|---|---|
| 210 CHClFIONSP |
|
