UHPLC-HRMS raw data were acquired using
Xcalibur software (version 3.0 Thermo Fisher Scientific,Waltam, MA);
peaks alignment, extraction blanks subtraction, and features extraction
were performed using Compound Discoverer software (version 2.1 Thermo
Fisher Scientific,Waltam, MA) directly connected to Chemspider and m/z CLOUD databases and able to perform
in silico fragmentations; the mass range inspected was between 100
and 1000 m/z from 0.5 to 11 min
of the chromatographic runs.
The values of the critical parameters
for features extractions and identification are the same as described
in a previous work.32 (link)
Xcalibur software (version 3.0 Thermo Fisher Scientific,Waltam, MA);
peaks alignment, extraction blanks subtraction, and features extraction
were performed using Compound Discoverer software (version 2.1 Thermo
Fisher Scientific,Waltam, MA) directly connected to Chemspider and m/z CLOUD databases and able to perform
in silico fragmentations; the mass range inspected was between 100
and 1000 m/z from 0.5 to 11 min
of the chromatographic runs.
The values of the critical parameters
for features extractions and identification are the same as described
in a previous work.32 (link)
