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Sample Set Information

ID SE169
Title Untargeted metabolome analysis of foods using LC-MS (13) / LC-MSによる食品のノンターゲットメタボローム解析 (13)
Description Untargeted metabolome analyses of foods were performed using LC-MS. Food items were selected from the Standard Tables of Food Composition in Japan-2005 (Seventh Revised Version) published by the Ministry of Education, Culture, Sports, Science and Technology, Japan (hereafter, refered to as the standard table). Metabolites in foods were extracted with methanol, separated by reversed-phase LC and detected using a high-resolution mass spectrometry (LTQ-FT, ThermoFisher Scientific). Two different conditions (Method 1, and Method 5) were applied to ESI positive mode detections, and Method 1 was applied to ESI negative mode detection. A series of different parameter settings for PowerGetBatch software were used for peak detection, and valid peaks were selected by an alignment of the resulted peaks with those detected from several mock samples. The detailed peak information including the results from compound database search and prediction of flavonoid aglycones using FlavonoidSearch were published from the Food Metabolome Repository (

The IDs mean as follows:

Sample ID: Prefix "S" + Food Item No. in the standard table + blanch No.

∗ The basic blanch No. is 1, and larger numbers were assigned for different types of the food items, and so on.

M01: Method 1 for accurate mass measurement in ESI positive mode

M11: Method 1 for accurate mass measurement in ESI negative mode

M05: Method 5 for acquire MS3 spectrum in ESI positive mode

M90, M91: Pseudo analysis representing a set of analyses used in the alignment for each positive and negative analysis, respectively


LC-MSを用いて食品をノンターゲットメタボローム分析した。食品は、日本食品標準成分表2015年版(七訂)(文部科学省)(以後「食品成分表」)から代表的なものを選んだ。メタノール抽出後、逆相HPLCで分離し、高分解能フーリエ変換型質量分析(LTQ-FT, ThermoFisher Scientific)による分析を行った。一つの食品につき、二つの異なる条件(Method 1, Method 5)でESIポジティブ分析を行い、精密質量値とMS2、MS3スペクトルを得た。ESIネガティブ分析は、1つの条件で精密質量値とMS2スペクトルを得た。ピーク検出は、PowerGetBatchソフトの異なるパラメーター設定による複数回の検出結果をアラインメントし、同時にアラインメントした試料の代わりに水を用いたMock分析データを差し引くことで実施した。検出されたピーク情報から、データベース検索、FlavonoidSearchによるフラボノイドアグリコンの推定を行った結果は、食品メタボロームレポジトリ( )から公開している。


サンプルID: 接頭辞S + 食品成分表の食品番号 + 枝番(1, 2)


M01:Method 1(精密質量分析用)によるESIポジティブ分析

M11:Method 1(精密質量分析用)によるESIネガティブ分析

M05:Method 5(MS3スペクトル取得用)によるESIポジティブ分析

M90, M91:アラインメントに用いた分析データ(複数)を示すための疑似的な分析

Authors Sakurai N1,2, Suda K1, Akimoto N1, Osawa S1 (1 Kazusa DNA Research Institute, 2 National Institute of Genetics), Contact: sakurai AT (replace AT with @)


櫻井望1,2、須田邦裕1、秋元奈弓1、大澤祥子1(1 かずさDNA研究所, 2 国立遺伝学研究所)

Reference Sakurai N and Shibata D. Tools and databases for an integrated metabolite annotatio environment for liquid chromatography-mass spectrometry-based untargeted metabolomics. Carotenoid Science 22: 16-22 (2017)

Link icon database.png

Sample Information

ID S160061
Title 16006 <アルコール飲料類>(醸造酒類) ビール 淡色, Fermented alcoholic beverage, beer, pale
Organism - Scientific Name  
Organism - ID
Compound - ID
Compound - Source
Preparation Purchased at a supermarke (Kisarazu, Chiba, Japan, 1 December, 2017)


スーパーマーケットで購入 (木更津市, 2017年12月1日)

Sample Preparation Details ID SS1

Sample Preparation Details Information

Title Preparation of food samples
Description Foods without 'Removed Portion' were ground into fine powder in liquid nitrogen. 'Removed Portion' described in the 'Remarks' in the Standard Tables were removed. Solid samples were ground into fine powder in liquid nitrogen with mortal and pestle. When food size is large, a representative portion is cutout and ground. For example, in the case of a water melon, a portion of comb cut where the edge is along to the line between the petiole and the tip of the fruit is used to minimize the deviation of maturity in the fruit. Liquid samples are used without grinding.




Analytical Method Information

ID M90
Title PSEUDO: Positive, A set of analyses for valid peak selection
Method Details ID
Sample Amount Approx. 5 mg FW / 20 µL injection
Comment This designates a set of several positive mode analyses (Method 1 and Method 5 for a food sample, and Method 1 for several mock samples). The data obtained by the analyses were used for selecting valid peaks by a peak alignment. The peak alignment procedure is described at the lower layer of this item.

Data Analysis Information

Title Valid peak selection by alignment and characterization
Data Analysis Details ID DS2
Recommended decimal places of m/z default

Data Analysis Details Information

Title Selection of valid peaks by alignment using PowerGetBatch
Description For positive mode analysis of a food sample, the peaks detected with different sets of parameters, namely three sets for Method 1 and a single set for Method 5 for a food sample, and a single set for Method 1 for several repetition of mock samples were aligned using PowerGetBatch. Peaks in the following criteria were selected as 'valid' peaks: The peak is detected in all three sets of parameters for Method 1; The peak is never detected in mock samples. The alignment parameter is available at Food Metabolome Repository website ( The most intense and major pattern of the MS2 and MS3 spectra were selected among the alignment results for each peak.

For negative mode analysis of a food sample, similar selection of valid peaks and MSn spectra were performed using three sets for Method 1 for a food sample and a single set for Method 1 for several repetition of mock samples.

Searching candidate compounds in compound databases and prediction of flavonoid aglycones using FlavonoidSearch system for valid peaks were performed as described in the annotation details AM1.


食品試料のポジティブ分析については、Method 1による3種類のピーク検出結果、Method 5による検出結果、およびいくつかのMock分析のMethod 1による検出結果を、PowerGetBatchを用いてアラインメントし、3種類のピーク検出結果で再現よく検出され、いずれのMockにも検出されなかったピークを有効ピークとした。PowerGetBatchのアラインメントパラメーターは食品メタボロームレポジトリのウェブサイト( )から入手できる。有効と判定されたピークで得られたMS2およびプリカーサーイオンの異なるMS3データのうち、強度が強くパターンの中で 優勢を占めるスペクトルを1つずつ選び、ピークに関連づけた。

食品試料のネガティブ分析については、Method 1による3種類のピーク検出結果およびいくつかのMock分析のMethod 1による検出結果を用いて同様の有効ピークの選択およびMSnデータの選択を行った。


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