The addition of many new or newly predictable spectral observables (CCS, RI, RT, MS, NMR chemical shifts, etc.) also necessitated a substantial upgrade to the spectral search functions for DrugBank 6.0. Furthermore, improvements in our spectral visualization program (as explained in the next section) also allowed us to undertake improvements in the graphical display of the spectral match output. Both the ‘LC–MS Search’ and ‘LC–MS/MS Search’ functions now support IMS and RT data as an additional search constraint. Both have an option to input a CCS value or an RT value with a default 5% tolerance. If no CCS or RT input value is provided, the search functions will still perform their regular MS or MS/MS searches without the CCS constraint. Matched compounds for new ‘LC–MS Search’ are ranked according to their m/z and CCS or RT matches (using a combined weight of 90% for delta m/z and 10% for delta CCS/RT).
