
Parameters for PowerGetBatch

Peak detection and characterization for Thing Metabolome Repository 
(TMR, http://metabolites.in/things) were performed using PowerGetBatch software 
(http://www.kazusa.or.jp/komics/software/PowerGetBatch).
This file set contains the parameters used for the construction of TMR.


210815:
The file set in this folder is used for the data provided 
from Aug 15th, 2021, to June 25th, 2022.
The PowerGetBatch 0.5.4 or higher is required for the run.

220625:
The file set in this folder is used for the data provided from June 25th, 2022.
The parameters for calculating the best MS/MS spectra were changed.
The powerGetBatch 0.6.4 or higher is required for the run.

220723:
The file set in this folder is used for the data provided from July 23rd, 2022.
The parameters for calculating the best MS/MS spectra were changed.
The powerGetBatch 0.6.5 or higher is required for the run.


- Peak detection parameters ----------------

The following parameter files are contained in the "peak_detection" folder.

Filename           Description
Basic_settings.txt  Basic settings commonly used in the following files
Positive_1.txt      Used for positive mode, Setting 1
Positive_2.txt      Used for positive mode, Setting 2
Positive_3.txt      Used for positive mode, Setting 3
Positive_mock.txt   Used for positive mode for mock samples
Negative_1.txt      Used for negative mode, Setting 1
Negative_2.txt      Used for negative mode, Setting 2
Negative_3.txt      Used for negative mode, Setting 3
Negative_mock.txt   Used for negative mode for mock samples

Other setting files are contained in the "pos" and "neg" folders in the "peak_detection" folder

The files "adductUnit.txt" and "repeatUnit.txt", which are also used for 
peak detection, are contained there.
The other setting files (adductIon.txt, annotation.txt, ionizationMode.txt, 
and mfsearcher.txt) were the same as the default files which are distributed 
with the PowerGetBatch download file.

- Peak alignment parameters ----------------

The alignment parameters are written in the file "alignment_parameters.txt" 
in the "alignment" folder.



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210815:
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2021N815ȍ~ɌJĂf[^ɎgpĂ̂łB
gpɂ́APowerGetBatch 0.5.4ȍ~KvłB

220625:
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2022N625ɁAMS/MS̍ČvZǍJf[^ɑ΂
gpĂ̂łB
gpɂ́APowerGetBatch 0.6.4ȍ~KvłB

220723:
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2022N723ɁAMS/MS̍ČvZǍJf[^ɑ΂
gpĂ̂łB
gpɂ́APowerGetBatch 0.6.5ȍ~KvłB

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peak_detectiontH_Ɋ܂܂Ă܂B

t@C          Description
Basic_settings.txt  {IȐݒłBL̐ݒt@CQƂ܂B
Positive_1.txt      Positive mode, Setting 1Ŏg܂B
Positive_2.txt      Positive mode, Setting 2Ŏg܂B
Positive_3.txt      Positive mode, Setting 3Ŏg܂B
Positive_mock.txt   MockTvPositive modeŎg܂B
Negative_1.txt      Negative mode, Setting 1Ŏg܂B
Negative_2.txt      Negative mode, Setting 2Ŏg܂B
Negative_3.txt      Negative mode, Setting 3Ŏg܂B
Negative_mock.txt   MockTvNegative modeŎg܂B

posnegtH_ɂ́A
PowerGetBatchconffBNgɔzuݒt@ĈA
adductUnit.txtrepeatUnit.txt܂܂Ă܂B
̐ݒt@CiadductIon.txt, annotation.txt, ionizationMode.txt, mfsearcher.txtj́A
PowerGetBatch̃_E[ht@CZbgɊ܂܂Ă̂Ɠ̂̂gp܂B

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alignmenttH_Ɋ܂܂alignment_parameters.txtłB

