SE205:/DS1

Sample Set Information

ID	SE205
Title	Untargeted metabolome analysis of plants (6 species) using LC-MS / LC-MSを用いた植物（6種）のノンターゲットメタボローム解析
Description	Untargeted metabolome analyses of plants (6 species) using liquid chromatography-mass spectrometry (LC-MS). The information on the peaks detected in this study was available at the Plant Metabolome Repository website (http://metabolites.in/plants). 液体クロマトグラフィー-質量分析（LC）を用いた植物（6種類）のノンターゲットメタボローム解析です。 検出されたピークは、植物メタボロームレポジトリ (http://metabolites.in/plants) から公開されています。
Authors	Sakurai N1,2, Suda K1, Hasebe M3, Ishikawa M3, Kohchi T4, Nishihama R4, Nakai A4, Demura T5, Sano R5, Ohtani M6, Ihara A6, Susa F7, Akimoto N1, Hoshi K1, Osawa S1, Ikeda C1, Ozawa K1, Yamada M1, Muneto R1, Shibata D1 (1 Kazusa DNA Research Institute, 2 National Institute of Genetics, 3 National Institute of Basic Biology, 4 Kyoto Univ., 5 Nara Institute of Science and Technology, 6 Tokyo Univ., 7 RIKEN CSRS), Contact: sakurai AT nig.ac.jp (replace AT with @) 櫻井望1,2、須田邦裕1、長谷部光泰3、石川雅樹3、河内孝之4、西浜竜一4、中井綾4、出村拓5、佐野亮介5、大谷美沙都6、井原あゆみ6、須佐文子7、秋元奈弓1、星久美1、大澤祥子1、池田千晶1、小澤馨史1、山田学1、宗藤玲子1、柴田大輔1（1 かずさDNA研究所, 2 国立遺伝学研究所、3 基礎生物学研究所、4 京都大学、5 奈良先端大学、6 東京大学、7 理研CSRS）
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Data Analysis Details Information

ID	DS1
Title	Peak detection, alignment and characterization using PowerGetBatch
Description	The PowerGetBach software (version 0.5.4, http://www.kazusa.or.jp/komics/software/PowerGetBatch) was used for peak detection. In the case of the sample with more than three biological or technical replications, a single parameter setting for high resolution (Method 1-4) was applied for peak detection. In the case of the sample without replications, a single raw datum was processed using three different parameter settings for high resolution (Method 1-4). The data obtained in low-resolution settings (Method 5 and 7) was processed with a single parameter setting. The detailed peak detection parameters for PowerGetBatch are available at the Plant Metabolome Repository website (http://metabolites.in/plants/data/PGB_params.zip). The detected peaks in the samples with high- and low-resolution analyses and in the mock samples were aligned using PowerGetBatch software for each positive and negative mode. The reproducibly detected peaks in the samples and absent in the mock samples were selected as valid peaks. The selection was performed manually using Microsoft Excel with consideration of the analytical replications of the sample. The most intense and major patterns of the MS2 and MS3 spectra were selected among the alignment results for each peak. 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.
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