Data were analyzed using the MSD Chemstation software which was linked to the National Institute of Standards and Technology NISTT) mass spectral search program library ver. 2.0 d (2005; standard reference data program of the National Institute of Standards and Technology, USA) for peak identification of metabolites.
The components were identified by their retention times and based on the commercially available spectral, (National Institute of Standards and Technology NISTT) mass spectral search program for NIST/EPA/NIH Mass Spectral Library V2.0) and mass fragmentation patterns using data of standards at Wiley 7.0 Library.
The resolved MS spectra were matched against reference mass spectra using the NIST mass spectral search program for the NIST/EPA/NIH mass spectral library (version 2.0) and our custom software for peak annotation written in JAVA.
MS2Analyzer is a mass spectral feature search program for tandem mass spectra and can be used for substructure annotation.
Mass spectral acquisition was programmed into five scan events running concurrently throughout the chromatographic separation.
The main article discusses the operation and application of the program to mass spectral data files.
The detailed qualitative analysis of the chromatograms acquired for MVOCs emitted by moulds growing on model samples was performed in the AMDIS program (Automated Mass Spectral Deconvolution and Identification System, version 2.70, 13 May 2011).
The MS/MS spectra were then searched against the NCBI human reference sequence database with the search program MASCOT, a mass spectral search algorithm that uses mass spectrometry data to identify proteins from primary sequence databases.
Interpretation of mass spectrum of GC/MS was done using the NIST/EPA/NIH Mass Spectral Database (NIST11), with NIST MS search program v.2.0 g [National Institute Standard and Technology (NIST, Scientificc Instrument services, Inc., NJ, USA].
Mass spectral acquisition for initial sample screening was programmed into four scan events running concurrently throughout the chromatographic separation.
