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[ IMG: Formulae prediction software ] Chemical formula software uses all MS/MS spectra information to help identify the most likely formula for an unknown target ion. The score takes into account mass accuracy and the difference between the theoretically derived isotope pattern compared to the acquired data. By using MSn information the list of candidates is significantly reduced and the likelihood of finding the correct formula as the first hit is enhanced greatly.

LCMS-IT-TOF™
Formulae prediction software

High mass accuracy and mass resolution are powerful tools in determining empirical formulae. However, to help increase the probability of identifying the correct formulae, we have developed a new prediction software tool that not only uses mass accuracy and isotope fitting routines for MS it also uses the MSn information as well checking for fragment masses.

This approach helps to increase the likelihood of identifying the correct elemental composition and reduces the number of possible candidates.

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