CE-MS/MS tutorial dataset (for MS-DIAL5)

This dataset is used for the tutorial of ce-ms/ms data analysis in MS-DIAL5. It contains: A raw datafile (*.raw) of hydrophilic metabolite extraction from mouse macrophage cells aquired using Q Exactive Plus (Thermo Fisher Scientific Inc.) with vDIA (variable Data-indipendent MS/MS aquisition). Capillary electrophoresis was performed using a CE System 7100(Agilent Technologies Inc.), and an Agilent 1260 isocratic HPLC pump was used to create the sheath flow. Ouput files (20230208_* and AlignmentResult_20240126_18_*) are also located in the same folder. Txt library(*.txt) containing internal standard information and MS/MS spectral library(MSMS-Public_all-neg-VS18.msp) for metabolite annotation are located in library folder. To reproduce the tutorial results: Load the project in MS-DIAL: Open the 2024_01_26_18_09_19.mdprject file . Please note that it is necessary that the MS-DIAL analysis output files (20230208_* and AlignmentResult_20240126_18_*) are also located in the same foleder. Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results. Sample information: Hydrophilic metabolites were extracted from RAW264.7 cells according to previously described protocol.(Human metabolome Technologies Inc. Patent JP WO2014045932 A1)本数据集用于MS-DIAL5中的毛细管电泳-串联质谱（ce-ms/ms）数据分析教程，其包含以下内容： 采用Q Exactive Plus质谱仪（赛默飞世尔科技公司，Thermo Fisher Scientific Inc.）结合vDIA（可变数据独立型串联质谱采集，variable Data-independent MS/MS Acquisition）技术，获取的小鼠巨噬细胞亲水代谢物提取原始数据文件（*.raw）；毛细管电泳部分采用Agilent 7100毛细管电泳系统（安捷伦科技公司，Agilent Technologies Inc.）完成，鞘流液由Agilent 1260等度高效液相色谱泵提供。 输出文件（20230208_*及AlignmentResult_20240126_18_*）同样存放于该文件夹内。 用于代谢物注释的内标信息文本数据库（*.txt）及串联质谱谱库（MSMS-Public_all-neg-VS18.msp）存放于library文件夹中。 若需复现本教程的分析结果： 在MS-DIAL中加载项目：打开2024_01_26_18_09_19.mdprject文件。请注意，需确保MS-DIAL分析输出文件（20230208_*及AlignmentResult_20240126_18_*）同样存放于同一文件夹中。 按照教程指引操作：依次完成教程中的数据分析步骤，即可得到一致的分析结果。 样本信息： 本数据集的样本为RAW264.7细胞，其亲水代谢物按照已发表的实验流程提取（人类代谢组技术公司，Human metabolome Technologies Inc.，专利号JP WO2014045932 A1）。