SE133:/S2

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Sample Set Information

ID	TSE7
Title	Regular expressions of MS/MS spectra for partial annotation of metabolite features
Description	Partial annotation and characterization of metabolite structures on the basis of data from tandem mass spectrometry (MS/MS) spectra are technical bottlenecks in metabolomics. Novel approaches should be explored for evaluation of spectral similarities among structurally related compounds as well as for description of fragmentation motifs commonly observed in MS/MS spectra.
Authors	Fumio Matsuda
Reference	Matsuda (2016) Metabolomics, July, 12:113
Comment	MS/MS strings of MassBank dataset and MS/MS strings of Arabidopsis (ATH) and rice (OSA) MS/MS spectra data are stored in DROP Met as "Test dataset for the regular expression of MS/MS spectra data"

ID	S2
Title	Rice
Organism - Scientific Name	Oryza sativa
Organism - ID	NCBI taxonomy 4530
Compound - ID
Compound - Source
Preparation	The plant population consisted of 85 back‐crossed inbred lines derived from the cross Sasanishiki/Habataki//Sasanishiki///Sasanishiki (Sasanishiki x Habataki) (Nagata et al., 2002b). Seeds from the experimental lines were grown in a paddy field at the National Institute of Agrobiological Sciences (Tsukuba, Japan) in 2005 and 2007, employing similar cultivation schedules. The seeds of the 2005 and 2007 harvests were used for metabolome analysis. One hundred dehulled seeds obtained from whole seeds harvested from 10 independent plants were ground to a fine powder using an MM300 mixer mill (Retsch, http://www.retsch.com/) at 20Hz for 2min in a stainless steel grinding vessel. The powder was divided between small sample tubes (50–100mg) under nitrogen, and the samples were stored at −80°C until analysis.
Sample Preparation Details ID
Comment	Matsuda, F., et al. (2012). Dissection of genotype-phenotype associations in rice grains using metabolome quantitative trait loci analysis. The Plant Journal, 70, 624–636.