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Calibration, Error Analysis, and Ongoing Measurement Process Monitoring for Mass Spectrometry
Authors:Stephen B Vardeman  Joanne R Wendelberger  Lily Wang
Affiliation:  a Departments of Statistics and Industrial and Manufacturing Systems Engineering, Iowa State University, Ames, IA, USA b Statistical Sciences Group, Los Alamos National Laboratory, Los Alamos, NM, USA c MST6—Materials Technology Metallurgy Group, Los Alamos National Laboratory, Los Alamos, NM, USA
Abstract:We consider problems of quantifying and monitoring accuracy and precision of measurement in mass spectrometry, particularly in contexts where there is unavoidable day-to-day/period-to-period changes in instrument sensitivity. First, we consider the issue of estimating instrument sensitivity based on data from a typical calibration study. Simple method-of-moments methods, likelihood-based methods, and Bayes methods based on the one-way random effects model are illustrated. Then, we consider subsequently assessing the precision of an estimate of a mole fraction of a gas of interest in an unknown. Finally, we turn to the problem of ongoing measurement process monitoring and illustrate appropriate setup of Shewhart control charts in this application.
Keywords:Device sensitivity  Variance components  Mixed effects  R  Bayes analysis  WinBUGS  Method-of-moments  REML  Specimen-to-specimen variation  Day-to-day variation  Estimated mole fraction  Propagation of error  Delta method  Standard error  Posterior distribution  Control limits
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