Yasuyuki-Zushi/GCxGC-MS-Property-estimation
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.