NON-TARGETED IDENTIFICATION METHOD FOR CONVERSION PRODUCT OF TRACE ORGANIC POLLUTANT IN ENVIRONMENTAL MEDIUM

To provide a non-targeted identification method for a conversion product of trace organic contaminants in an environmental medium.SOLUTION: Sample mass spectrometry data after detection by liquid chromatography-tandem high-resolution mass spectrometry is processed by data pre-processing software. Th...

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Bibliographische Detailangaben
Hauptverfasser:	YU QING MIO, LEI SHAO TING, REN HONG QIANG, XU KE, GENG JIN JU, WU GANG
Format:	Patent
Sprache:	eng ; jpn
Schlagworte:	INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES MEASURING PHYSICS TESTING
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Beschreibung
Zusammenfassung:	To provide a non-targeted identification method for a conversion product of trace organic contaminants in an environmental medium.SOLUTION: Sample mass spectrometry data after detection by liquid chromatography-tandem high-resolution mass spectrometry is processed by data pre-processing software. The data is introduced into a molecular secondary spectrogram similar processing platform and similar processing is performed. The processed data is introduced into molecular network visualization software to visualize a network map. Possible conversion product mass spectrum peaks are determined according to positions of a parent compound and a known product. A structural formula of the parent compound and the known product is estimated and confirmed from a corresponding secondary mass spectrum.SELECTED DRAWING: Figure 1 【課題】環境媒体中の微量有機汚染物質の変換生成物の非標的同定方法を提供する。【解決手段】液相クロマトグラフィータンデム高分解能質量スペクトルによる検出後のサンプル質量スペクトルデータが、データ前処理ソフトウェアによって処理され、分子二次スペクトル類似処理プラットフォームに導入されて類似性処理が実行され、処理されたデータが分子ネットワーク可視化ソフトウェアに導入されてネットワークマップを可視化し、親化合物と既知製品の位置に応じて、可能な変換生成物の質量スペクトルピークが判断され、対応する二次質量スペクトルからその構造式を推定・確認する。【選択図】図１