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MassChroBook

Two-dimensional mass chromatogram images for all samples are available as Microsoft PowerPoint files.

The three figures (***) and six figures (++++++) in the filename "MassChroBook_things_***_en_++++++.zip" represents the first digits of the sample No. and the date of updating the file, respectively.

MassChroBook_things_221_en_210920.zip（47MB）
Sample: 221001-221071, updated on Sep 20th, 2021
MassChroBook_things_222_en_220716.zip（71MB）
Sample: 222001-222122, updated on July 16th, 2022
MassChroBook_things_223_en_211121.zip（60MB）
Sample: 223001-223109, updated on Nov 21st, 2021
MassChroBook_things_224_en_220714.zip（81MB）
Sample: 224001-224150, updated on July 14th, 2022
MassChroBook_things_225_en_220622.zip（108MB）
Sample: 225001-225178, updated on June 22nd, 2022
MassChroBook_things_226_en_221021.zip（60MB）
Sample: 226013-226116, updated on Oct 21st, 2022
MassChroBook_things_227_en_230208.zip（65MB）
Sample: 227001-227121, updated on Feb 8th, 2023
MassChroBook_things_228_en_230217.zip（33MB）
Sample: 228001-228057, updated on Feb 17th, 2023
MassChroBook_things_230_en_240822.zip（33MB）
Sample: 230001-230057, updated on Aug 22nd, 2024

 

Sample List

A sample list with sample ID, sample name, category name, and NCBI taxonomy ID is available in the Google spreadsheet.

 

PowerGetBatch parameters

A set of parameter files for PowerGetBatch tool which was used for peak detection and alignment. The PowerGetBatch tool is available from the link page shown below.

PowerGetBatch parameter files. Updated: 2022/07/23

 

Previous data

The previous versions of the published data are available below. We archive the repository data irregularly when we overwrite the published data. This ensures the reproducibility of the data analysis performed with this repository.
Please note that we do not change the mass chromatogram data (.raw and .mzXML) available in the "LC-MS data" below. The peak file set also available on each "LC-MS data" page is irregularly updated, and the data in the file set are not necessarily identical to the archived files.

manual_previousData_en.pdf（301 KB）
The user guide for use of the previous data.
archive_ThingMR_220305.zip（615 MB）
Published: 2022/03/05, Archived: 2022/04/18
archive_ThingMR_220418.zip（670 MB）
Published: 2022/04/18, Archived: 2022/04/18
archive_ThingMR_220625.zip（911 MB）
Published: 2022/06/25, Archived: 2022/06/25
archive_ThingMR_220723.zip（1.14 GB）
Published: 2022/07/23, Archived: 2022/07/23
archive_ThingMR_221024.zip（1.20 GB）
Published: 2022/10/24, Archived: 2022/10/24
archive_ThingMR_230217.zip（1.29 GB）
Published: 2023/2/17, Archived: 2023/2/17
archive_ThingMR_240206.zip（1.33 GB）
Published: 2024/2/6, Archived: 2024/2/6
archive_ThingMR_240822.zip（1.35 GB）
Published: 2024/8/22, Archived: 2024/8/22

 

The aligned peak data

The term "alignment" represents here the calculation to match the same chemical peak with a similar m/z value and retention time among the multiple samples. The dataset provided here is the alignment results calculated using data from all samples deposited in ThingMR as tables containing sample vs. unique peak information.
* We release the alignment data irregularly because the calculation of all peak data in ThingMR requires high computational cost and time.

readme_alignmentData_en.pdf（100 KB）
The user guide for use and structure of the dataset.
alignment_ThingMR_535_220415.zip（513 MB）
The results using 535 samples published on March 5th, 2022.
Published: 2022/07/27, Archived: 2022/04/15

 

Retention time converter

This MS Excel file provides the retention time conversion between ThingMR and FoodMR/PlantMR. This is for your information, too, when you convert the retention time between XMRs and your own LC-MS system.
Note: The results are just approximated values and are not accurate.

 

LC-MS data

The list of detected peaks, raw mass chromatogram data (ThermoFisher .raw), and the mass chromatogram data converted to mzXML format are available for each sample. The mzXML files and the peak list files can be analyzed using MassChroViewer tool which is available below.

 

MassChroViewer tool



 		The mzXML data and the peak list data available above can be opened by the MassChroViewer software. Detailed information, such as exact peak position, raw MSn data for each scan can be seen, and further annotation looking at the chemical structures of candidate compounds can be performed with the tool. MassChroViewer is available free of charge for academic purposes.

 

PowerGetBatch tool

PowerGetBatch tool which was used for peak detection and alignment is available here. The tool is free of charge for academic purposes.