Gcms postrun software

Shimadzu GCMS PostRun software was used to convert the raw data to “mzXML” format, then converted to “abf” format with the ABF converter. The MS DIAL equipped with FiehnLib^{24 (link)} was used for raw peaks exaction, peak alignment, deconvolution analysis and identification, et al.^{25 (link)}. Parameter settings were as follows: average peak width: 20; scan and minimum peak height: 10000; sigma window value: 0.5, EI spectra cut off: 5000. The retention time tolerance: 0.5 min, the m/z tolerance: 0.5 Da, the EI similarity cut off: 70%, the identification score cut off: 70%. Alignment settings: retention time tolerance: 0.075 min, retention time factor: 0.5. The raw data is accessible in Table S1.

Shimadzu GCMS PostRun software was used to convert the raw data to “mzXML” format, then converted to “abf” format with the ABF converter. The MS DIAL equipped with FiehnLib was used for raw peak exaction, peak alignment, deconvolution analysis and identification [42 (link),43 (link)]. Parameter settings were as follows: average peak width: 20; scan and minimum peak height: 10,000; sigma window value: 0.5, EI spectra cut off: 5000. The retention time tolerance: 0.5 min, the m/z tolerance: 0.5 Da, the EI similarity cut off: 70%, the identification score cut off: 70%. Alignment settings: retention time tolerance: 0.075 min, retention time factor: 0.5.