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algorithm for aligning GCxGC-MS chromatograms (Zushi et al., 2017)
This R source code, which is available from the GitHub repository “GCxGC-MS-Property-estimation”, is developed for estimation properties from GCxGC data. When GCxGC-MS data as cdf format and retention time data of alkanes as csv format, are provided as the input data, the tool calculates the properties such as log Ko-w. When a user wants to use different column combination from default setting for the GCxGC-based property estimation (DB1-BPX50), another file of retention time data with Abraham solvation parameters are required for calibration chemicals. The property profiles of a target chromatographic peaks are provided as a spider chart. Chromatographic region on environmental behaviors, such as long-range transport potential, are depicted and provided as GCxGC-MS data as cdf formatted output.
An R code for classifying GCxGC data based on a NMF algorithm
R codes for descriptor clustering, and descriptor-based QSAR based on XGBoost
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