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NetCDF format files exported from GCMSsolu … NetCDF format files exported from GCMSsolutions (Shimadzu Co., Kyoto, Japan) were converted to Analysis Base Framework (ABF) format files using a free ABF file converter (http://www.reifycs.com/AbfConverter/index.html). MS-DIAL (version 2.48) software was downloaded from the RIKEN PRIMe Web site and used for data processing of the GC–MS data set. The parameters were set as follows: smoothing level, 3; minimum peak height, 2000; average peak width, 20; with default parameters used for the others. The MSP format file (EI–MS reference library) was created using our in-house database and can also be downloaded from RIKEN PRIMe Web site (entitled Osaka Univ. DB). Note that the ranking of structure candidates was based on mass spectral similarity, which was the total score of dot product, reverse dot product, and existence percentage of fragment ions (weighted 2:2:1, respectively) in combination with RI similarity. Details of their mathematical functions followed our previous report. After automatic data processing was finished, the identification results were manually curated with the MS-DIAL graphical user interface by a GC–MS expert, where false positive identification results were changed to “unknown”. A total of 1975 chromatographic peaks (labeled as aligned spots) were created, comprising 127 identified and 1848 unknown peaks (Supporting Information Table S2). All GC–MS data files can be downloaded from the RIKEN Dropmet Web site (http://prime.psc.riken.jp/?action=drop_index). ://prime.psc.riken.jp/?action=drop_index).
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