Introduction:

The tool takes multiple .CSV files as inputs (outputted from the Chromatof software of LECO., USA, reference mode) and merges them to generate a combined peak table file, according to ‘R.T.’, ‘Quant mass’, and ‘Area’. The .CSV files from BT, 4D, and HRT GC-TOF/MS instruments (LECO, USA) are supported.

Input files:

1. LECO csv files (type1)

Name	R.T. (minutes)	Type	UniqueMass	Quant Masses	Quant S/N	Area	BaselineModified	Quantification
Cyclohexanone (CAS)	4.67	Unknown	70	70	169.26	143304		Uncalibrated
2-Allyl-6-nitrophenol	4.70067	Unknown	162	162	74.807	36131		Uncalibrated
2-Cyclohexen-1-carbonitrile	4.71067	Unknown	107	107	327.11	103730		Uncalibrated

2. LECO csv files (type2)

Name	R.T. (s)	Type	Similarity	Match	Quant Masses	Area
Benzene, 1,3-dichloro-	245 , 1.530	Unknown	865		146	93018
Acetic acid, heptyl ester	250 , 1.120	Unknown	785		61	148158
o-Cymene	255 , 1.380	Unknown	841		119	65222

3. LECO csv files (type3)

Name	R.T. (s)	Type	Match	Quant Masses	Area
1,2-Dithiane	470.563	Match	876	XIC(55.04±500ppm)	56928957
Peak 171	471.985	Match	779	XIC(110.04±500ppm)	16702656
Propanoic acid, 2-(methoxyimino)-, trimethylsilyl ester	474.069	Match	988	XIC(174.09±500ppm)	1.43E+09

Parameter:

Merge method:

Same mass and RT difference within the cutoff: if same quant mass and rt difference within the cutoff are met, the corresponding compounds of multiple samples is considered as the same one. The “area” values of the same compound will be merged and the name of the compound outputted is the one with the highest frequency of occurrence. For same frequency names, the one with the maximum average strength is taken. If more than one variable (in the same sample) meet the criteria, the largest “area” will be taken.

Same mass and one by one according to RT order: all the inputted files will be sorted by “Quant mass” and “R.T.”, and then merged directly one by one. This option is simple but effective.

Output files:

1. Peak table file in Tab-delimited txt format, first column is the compound identifier, the others are samples.

For example:

AlignID	STDmix_GC_01	STDmix_GC_02	STDmix_GC_03
1	1486892478	561322777	3448620272
Nitrogen dioxide	5492977592	684434115	3265669981
Ethanol, 2-fluoro-	2265686433	4182838129	4365291513
3-Pentanone, 2,2,4,4-tetramethyl-	13390154	12612932	21155307
Hydrazine	14588107	8510918	7224351

2. Information about merging process, backtrace.

Note:

This tool is strict to file format. Make sure these columns exist: the retention time column with the name starts with ‘R.T.’, the peak area column named ‘Area’, the quant mass column named ‘Quant Masses’, and the compound name column named ‘Name’. Other columns are also permitted but will not be involved in process. The row number of all the inputted files should be the same.