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)