Automated reduction and interpretation of high resolution electrospray mass spectra of large molecules.

摘要: Here a fully automated computer algorithm is applied to complex mass spectra of peptides and proteins. This method uses subtractive peak finding routine locate possible isotopic clusters in the spectrum, subjecting these combination previous Fourier transform/ Patterson for primary charge determination least-squares fitting theoretically derived abundance distribution m/z most abundant peak, statistical reliability this determination. If predicted protein sequence available, each such value checked assignment as fragment. A new signal-to-noise calculation procedure has been devised accurate baseline noise width with high density. In 2 h, program identified 824 representing 581 values spectrum GluC digest 191 kDa protein; \s>50% more than number found by extremely tedious operator-applied methodology used previously. The should be generally applicable classes large molecules, including DNA polymers. Thorough resolution analysis Horn (THRASH) proposed program’s verb.