SE118:/S030051/M91

Sample Set Information

ID	SE118
Title	Untargeted metabolome analysis of foods using LC-MS (7) / LC-MSによる食品のノンターゲットメタボローム解析 (7)
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 (http://metabolites.in/foods). 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 [Japanese] 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（http://metabolites.in/foods ）から公開している。 各IDは以下を示す サンプルID： 接頭辞S + 食品成分表の食品番号 + 枝番（1, 2） ※枝番は1から始まり、同じ食品を何種類か分析した場合などに2以上を付した。 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 nig.ac.jp (replace AT with @) [Japanese] 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)
Comment

The peak details and raw data are available here

Sample Information

ID	S030051
Title	03005 （砂糖類）　ざらめ糖　グラニュー糖, Sugars, hard sugars, granulated
Organism - Scientific Name
Organism - ID
Compound - ID
Compound - Source
Preparation	Purchased at a supermarke (Kisarazu, Chiba, Japan, 11 May, 2017) [Japanese] スーパーマーケットで購入 （木更津市, 2017年5月11日）
Sample Preparation Details ID	SS1
Comment

Sample Preparation Details Information

ID	SS1
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. [Japanese] 廃棄部位を除去したものを凍結粉砕して使用した。食品成分表に廃棄部位の記載があるものは、記載に従って、廃棄部位を除去した。固形のサンプルは、液体窒素下で乳鉢・乳棒によりファインパウダー状に粉砕した。大型のため全体を凍結粉砕して均一化できないものは、なるべく全体をまんべんなく含むように切り出し、粉砕処理に供試した。たとえばスイカでは、ヘタから先端までの中心軸が、くし切りの直線部分になるようにくし切りにしたものを用いた。
Comment_of_details

Analytical Method Information

ID	M91
Title	PSEUDO: Negative, 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 negative mode analyses (Method 1 for a food sample and 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.