SE233:/

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lower pageS001, S002, S003, S004, S005, S007, S008, S009, S010, S011, S012, S013, S014, S015, S016, S017, S018, S019, S020, S021, S022, S023, S024, S025, S026, S027, S028, S029, S030, S031, S032, S033, S034, S035, S036, S901, S902, S903, S904

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Sample Set Information

ID	SE233
Title	LC-MS based untargeted metabolome analysis of various samples
Description	Compounds in various samples were analyzed using liquid chromatography-mass spectrometry (LC-MS). The same analytical conditions are applied to all samples. Therefore, the compound peaks can be compared to each other by the mass values, the retention time of the LC, and the CID mass spectrum. The data were obtained for the construction of the “Thing Metabolome Repository” website (http://metabolites.in/things).
Authors	Nozomu Sakurai (National Institute of Genetics, Kazusa DNA Research Institute, Sakura Scientific, email: sakurai (at) kazusa.or.jp)
Reference	The Thing Metabolome Repository family (XMRs): comparable untargeted metabolome databases for analyzing sample-specific unknown metabolites. Sakurai N, Yamazaki S, Suda K, Hosoki A, Akimoto N, Takahashi H, Shibata D and Aoki Y, Nucleic Acids Research Database Issue) 51 (D1): D660-D677 (2023), DOI: 10.1093/nar/gkac1058
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SE233 : [ LC-MS based untargeted metabolome analysis of various samples ]
- S001 : [ Standard Apigenin-7-O-beta-glucoside / 精製標品アピゲニン-7-O-β-グルコシド (Apigenin-7-O-beta-glucoside) ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S002 : [ Standard Kaempferol-3-O-beta-glucoside / 精製標品ケンフェロール（ケンペロール）-3-O-β-グルコシド (Kaempferol-3-O-beta-glucoside) ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S003 : [ Standard Quercetin-3-O-beta-glucoside / 精製標品ケルセチン（クエルセチン）-3-O-β-グルコシド (Quercetin-3-O-beta-glucoside) ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S004 : [ Standard Juglone; 5-hydroxy-1,4-naphtalenedione; 5-hydroxynaphthoquinone / 精製標品ユグロン (Juglone; 5-hydroxy-1,4-naphtalenedione; 5-hydroxynaphthoquinone) ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S005 : [ Standard 6-methoxy-2-benzoxazolinone; MBOA / 精製標品 6-メトキシ-2-ベンゾキサゾリノン (6-methoxy-2-benzoxazolinone; MBOA) ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S007 : [ Standard Glycitein / 精製標品グリシテイン (Glycitein) ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S008 : [ Rice IR64, Hull / イネ IR64, 籾 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S009 : [ Mashiningan (Extract Granules) / 麻子仁丸（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S010 : [ Maobushisaishinto (Extract Granules) / 麻黄附子細辛湯（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S011 : [ Keihito (Extract Granules) / 啓脾湯（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S012 : [ Daijokito (Extract Granules) / 大承気湯（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ ____ ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S013 : [ Keishikashakuyakudaioto (Extract Granules) / 桂枝加芍薬大黄湯（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S014 : [ Inchinkoto (Extract Granules) / 茵蔯蒿湯（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S015 : [ Seishoekkito (Extract Granules) / 清暑益気湯（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S016 : [ Kamikihito (Extract Granules) / 加味帰脾湯（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S017 : [ Kikyoto (Extract Granules) / 桔梗湯（エキス顆粒） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S018 : [ Anemone, Flower / アネモネ（球根アネモネ極）, 花 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S019 : [ Iceland poppy, Flower / ポピー（アイスランドポピー）, 花 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S020 : [ Columbine, Flower / オダマキ（キリガミ）, 花 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S021 : [ Daffodil, Flower / ミニ水仙（テタテート）, 花 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S022 : [ Dill, Leaf, Stem / ディル, 葉、茎 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S023 : [ Digitalis (Foxglove), Leaf / ジギタリス（キツネノテブクロ）, 葉 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S024 : [ Anemone, Leaf / アネモネ, 葉 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S025 : [ Columbine, Leaf, Petiole / オダマキ（キリガミ）, 葉、葉柄 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S026 : [ Daffodil, Leaf / ミニ水仙（テタテート）, 葉 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S027 : [ Dill, Root (washed) / ディル, 地下部（洗浄ずみ） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S028 : [ Columbine, Root (washed) / オダマキ（キリガミ）, 地下部（洗浄ずみ） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S029 : [ Digitalis (Foxglove), Root (washed) / ジギタリス（キツネノテブクロ）, 地下部（洗浄ずみ） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S030 : [ Daffodil, Root (washed) / ミニ水仙（テタテート）, 地下部（洗浄ずみ） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S031 : [ Anemone, Root (washed) / アネモネ, 地下部（洗浄ずみ） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S032 : [ Artichoke, Leaf / アーティチョーク, 葉 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S033 : [ Iceland poppy, Leaf / ポピー（アイスランドポピー）, 葉 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S034 : [ Lupin, Flower / ルピナス, 花 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S035 : [ Lupin, Leaf / ルピナス, 葉 ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S036 : [ Artichoke, Root (washed) / アーティチョーク, 地下部（洗浄ずみ） ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M90 : [ PSEUDO: Positive, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
  - M91 : [ PSEUDO: Negative, A set of analyses for valid peak selection. ]
    - D9 : [ Valid peak detection and characterization ]
- S901 : [ Mock ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M02 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M12 : [ LC-QTOF-MS, ESI, Negative ]
- S902 : [ Mock ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M02 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M12 : [ LC-QTOF-MS, ESI, Negative ]
- S903 : [ Mock ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M02 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M12 : [ LC-QTOF-MS, ESI, Negative ]
- S904 : [ Mock ]
  - M01 : [ LC-QTOF-MS, ESI, Positive ]
  - M02 : [ LC-QTOF-MS, ESI, Positive ]
  - M03 : [ LC-QTOF-MS, ESI, Positive ]
  - M04 : [ LC-QTOF-MS, ESI, Positive ]
  - M11 : [ LC-QTOF-MS, ESI, Negative ]
  - M12 : [ LC-QTOF-MS, ESI, Negative ]
  - M13 : [ LC-QTOF-MS, ESI, Negative ]
  - M14 : [ LC-QTOF-MS, ESI, Negative ]
- SS1 : [ Homogenated and stored at -80 C ]
- MS01 : [ LC-Q-Tof-MS, ESI, Positive ]
- MS11 : [ LC-Q-Tof-MS, ESI, Negative ]
- DS1 : [ Peak detection, alignment and characterization using PowerGetBatch ]
- AM1 : [ Characterization by compound database search and FlavonoidSearch ]

SE233:/

Sample Set Information

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