Feature to use characteristic fragments or neutral loss to find unknowns in Analytics

Analytics uses nontarget peak finding to create a peak list and can search the MS/MS data of this peak list against an MS/MS library database. Often, with nontarget, the user is looking for compounds that are similar to existing compounds (e.g., degradants, metabolites, impurities, etc.) that contain similar fragments or neutral loss of fragments in the MS/MS spectrum.  Explorer allows some neutral loss filtering and fragment searching, but again, this is limited and does not help screen a large list of potential peaks found using Peak Finding algorithms. The explorer tool only graphically changes the TIC spectrum and the user must comb through peaks using background subtraction to try and determine if there are relevant results.  The Analytics Neutral Loss or Fragment screening tool would work similarly to an MS/MS library search. A tab in the method parameters would let the user type in an exact neutral loss ( 43.9898 for CO2), and the Library searching tool would look for spectra that contain a fragment that is [Precursor accurate mass - Neutral loss exact mass]+/- mass tolerance range. Perhaps, at the start of analysis, the software would make a neutral loss target list by subtracting the entire [Found at Mass] column by any netural losses entered. Then, the neutral mass target list could be silentlly appended to the bottom of the components list with the neutral loss mass entered into the "Fragment Mass" column. Any hits with fragment mass within tolerance for these compounds would need to show a new column associated with the original compound that shows (Neutral Loss match). This tool could also be created through the Library Searching database, but calculations using this tool may be too time consuming.  A simlar tool could be developed to use notarget searching to find compounds with a characteristic fragment. This would be similar to entering a compound with a Fragment Mass and choosing Find All Peaks, but would be automated in a similar fashion as the neutral loss tool.