Latest revision as of 09:00, 25 October 2011

All Molecules
KOX PR PBX COX

[edit] Top 10 Similar Molecules of

Ranking	About scoring
A204+ Score:4.03 M082+ Score:4.03 M081+ Score:4.03 M011+ Score:4.03 G051+ Score:4.03 G046+ Score:4.03 E056+ Score:4.03 D083+ Score:4.03 D038+ Score:4.03 C041+ Score:4.03	The similarity score between two molecules is defined as the sum of Shannon entropy of ionic formulas shared by the molecules: $\textstyle - \sum_{p\in shared} \log(\mbox{frequency}(p))$ 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。

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Page list for each fragment
Pages Related to Peak C4H5O2: A007+ A031+ A059+ E005+ G003+ G005+ G019+ G020+ G043+ G061+ G065+ M067+ M080+ P067+ S049+ A143+ C041+ D038+ D083+ E056+ G046+ G051+ M011+ M081+ M082+ A204+

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[edit] 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。

KNA00544n	173 C6H5O6	129 C5H5O4	111 C5H3O3	85 C4H5O2
173 C6H5O6
129 C5H5O4	CO2
111 C5H3O3	CH2O3	H2O
85 C4H5O2	C2O4	CO2

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IDs and Links
MassBank	[1]
CAS
Keio ID

Ojima:KNA00544n

Latest revision as of 09:00, 25 October 2011

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[edit] Top 10 Similar Molecules of

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[edit] Annotations

[edit] Precursor-Product Relationship

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