SE224:/S018/M90/D9

Sample Set Information

ID	SE224
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, 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
Comment

Sample Information

ID	S018
Title	Keishito (Extract Granules) / 桂枝湯（エキス顆粒）
Organism - Scientific Name
Organism - ID
Compound - ID
Compound - Source
Preparation	The sample was commercially available.
Sample Preparation Details ID	SS1
Comment

Sample Preparation Details Information

ID	SS1
Title	Homogenated and stored at -80 C
Description	After harvesting, the sample was immediately frozen in liquid nitrogen and stored at -80 degree C. The sample was ground to a fine powder under liquid nitrogen using mortar and pestle and stored at -80 degree C until use.
Comment_of_details

Analytical Method Information

ID	M90
Title	PSEUDO: Positive, A set of analyses for valid peak selection.
Method Details ID
Sample Amount
Comment	This metadata represents a set of data obtained below for the comvenience of the subsequent data analysis which includes peak alignment between the data. SE224_S018_M01 (http://metabolonote.kazusa.or.jp/SE224:/S018/M01) SE224_S901_M05 (http://metabolonote.kazusa.or.jp/SE224:/S901/M05) SE224_S901_M06 (http://metabolonote.kazusa.or.jp/SE224:/S901/M06)

Data Analysis Information

ID	D9
Title	Valid peak detection and characterization
Data Analysis Details ID	DS1
Recommended decimal places of m/z	default
Comment

Data Analysis Details Information

ID	DS1
Title	Peak detection, alignment and characterization using PowerGetBatch
Description	Mass values were calibrated using the signals of sodium formate detected at 39-40 min using Compass DataAnalysis software (ver. 4.2, Bruker Daltonik, GmbH). The calibrated mass chromatogram was converted to an mzXML-formatted file using the MSConvert function of the ProteoWizard software (ver. 3.0, http://proteowizard.sourceforge.net/, Kessner et al., Bioinformatics 24: 2534-2536, 2008). The compound peaks were detected and characterized using the mzXML files and PowerGetBatch software (ver. 0.5.4, http://www.kazusa.or.jp/komics/software/PowerGetBatch, Sakurai and Shibata, Carotenoid Science 22: 16-22, 2017). Three different sets (Setting 1-3) of peak detection parameters were applied for each sample and a single set of parameters was used for the mock sample. The parameters were available at the Things Metabolome Repository website (http://metabolites.in/things/data/PGB_params.zip). The peaks detected with all three parameters for a sample and not detected in two mock samples obtained in the same measurement batch were selected as valid peaks. The peaks with a retention time less than 3 min or greater than 32 min were omitted. The most intense and major pattern of the MS/MS spectrum was selected among the alignment results for each peak. Compound database search and prediction of flavonoid aglycones were performed as described in AM1 (http://metabolonote.kazusa.or.jp/SE224:/AM1). The results were available at the Things Metabolome Repository website (http://metabolites.in/things).
Comment_of_details