What is the difference between the scoring modes in MassFragment? - WKB88919

ENVIRONMENT

• MassFragment
• MassLynx

ANSWER

There are two modes for scoring method:

• Use pattern-based implementation
• Use original implementation

If you position the pointer over the "pattern-based" option, it gives this explanation: "This implementation reproduces the original scoring function, but can be more easily be adjusted with additional chemical rules." In other words, Pattern-based is similar to Original, but with some additional options.

MassFragment results show that the "S" score is derived from the numbers set in the parameters screen for aromatic, multiple, ring, phenyl, and other, and the number of each of those types of bonds that were broken to generate the metabolite.
 

ADDITIONAL INFORMATION