Ojima:HC100974p
From Metabolomics.JP
(Difference between revisions)
Latest revision as of 09:00, 25 October 2011
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Contents |
[edit] Top 10 Similar Molecules of
| Ranking | About scoring |
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The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules:
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[edit] Precursor-Product Relationship
| About the PP Table (行列表示について) | |
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| 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。 |
Illegal ion order (check mass!): H149 < C8H5O2
| HC100974p | 193 C10H9O4 |
178 C9H6O4 |
165 C9H9O3 |
14 H149 |
133 C8H5O2 |
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| 193 C10H9O4 |
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| 178 C9H6O4 | CH3 |
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| 165 C9H9O3 | CO |
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| 14 H149 |
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| 133 C8H5O2 | C2H4O2 | CHO2 | CH4O |
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