Automated data massaging, interpretation, and e-mailing modules for high throughput open access mass spectrometry

摘要: Hardware components and software modules were configured to enhance the automation, efficiency, reliability of a commercial open access atmospheric pressure ionization mass spectrometry (API/MS) system for flow injection analysis. The data massaging module is versatile package manipulation/reduction which initialized upon detecting end acquisition can function in parallel during next sample. interpretation compares ions acquired spectrum with predicted molecular adduct different charge states, as well isotopic distributions, possible artifact, polymer/cluster, byproduct/fragmentation ions, then uses results score quality spectrum. e-mailing transmits report desktop computer submitting chemist where be displayed viewed. A scheme also presented automated an API determination most likely weights present “unknown” Related diagrams, algorithms, applications are illustrated.