1 research outputs found
ADAP-GC 3.2: Graphical Software Tool for Efficient Spectral Deconvolution of Gas Chromatography–High-Resolution Mass Spectrometry Metabolomics Data
ADAP-GC
is an automated computational workflow for extracting metabolite
information from raw, untargeted gas chromatography–mass spectrometry
metabolomics data. Deconvolution of coeluting analytes is a critical
step in the workflow, and the underlying algorithm is able to extract
fragmentation mass spectra of coeluting analytes with high accuracy.
However, its latest version ADAP-GC 3.0 was not user-friendly. To
make ADAP-GC easier to use, we have developed ADAP-GC 3.2 and describe
here the improvements on three aspects. First, all of the algorithms
in ADAP-GC 3.0 written in R have been replaced by their analogues
in Java and incorporated into MZmine 2 to make the workflow user-friendly.
Second, the clustering algorithm DBSCAN has replaced the original
hierarchical clustering to allow faster spectral deconvolution. Finally,
algorithms originally developed for constructing extracted ion chromatograms
(EICs) and detecting EIC peaks from LC–MS data are incorporated
into the ADAP-GC workflow, allowing the latter to process high mass
resolution data. Performance of ADAP-GC 3.2 has been evaluated using
unit mass resolution data from standard-mixture and urine samples.
The identification and quantitation results were compared with those
produced by ADAP-GC 3.0, AMDIS, AnalyzerPro, and ChromaTOF. Identification
results for high mass resolution data derived from standard-mixture
samples are presented as well