Standard Practice for Performance-Based Qualification of Spectroscopic Analyzer Systems
|Publication Date:||1 November 2020|
This practice covers requirements for establishing performance-based qualification of vibrational spectroscopic analyzer systems intended to be used to predict the test result of a material that would be produced by a Primary Test Method (PTM) if the same material is tested by the PTM.
This practice provides methodology to establish the lower/upper prediction limits associated with the Predicted Primary Test Method Result (PPTMR) in 1.1 with a specified degree of confidence that would contain the PTM result (if tested by the PTM).
The prediction limits in 1.1.1 can be used to estimate the confidence that product released using the analyzer system based on a PPTMR that meets PTM-based specification limits will meet PTM-based specification limits when tested by a PTM.
The practice covers the qualification of on-line, at-line, or laboratory infrared or Raman analyzers used to predict physical, chemical, or performance properties of liquid petroleum products and fuels. Infrared analyzers can operate in the near-infrared (NIR) region, mid-infrared (MIR) region, or both.
This practice applies to all analyzer systems that can meet the performance requirements defined within.
This practice is not limited to analyzers designed by any specific instrument manufacturer.
This practice allows for multiple calibration techniques to create a multivariate model which relates the spectra produced by the analyzer to the corresponding property determined by a PTM. Spectra can be used to predict multiple properties, but the analyzer system performance of each predicted property is qualified individually.
The practice describes procedures for establishing performance requirements for analyzer system applications. The user of this practice must establish written protocols to confirm the procedures are being followed.
This practice makes use of standard practices, guides, and methods already established in ASTM. Additional requirements are listed within this practice.
Any multivariate model that meets performance requirements and detects when the spectrum of a sample is an outlier (analysis that represents an extrapolation of the model) or a nearest neighbor distance inlier (a spectrum residing in a gap in the multivariate space) can be used.
This practice can be used with methods for determining properties of biofuel blends. Three alternative procedures can be used. In all three cases, the qualification of the predicted values for the blend are established and monitored as part of a continual program by application of Practice D6122 or by combined application of Practices D6122 and D3764 (see definition in section 3.2.3).
If the analyzer is used to directly predict a property of the biofuel blend, and both the Primary Test Method Result (PTMR) and Predicted Primary Test Method Result (PPTMR) are measured on the same material, then the analyzer is validated using Practice D6122.
If the analyzer is used to directly predict a property of a blend stock to which a fixed level of biofuel material is added prior to measurement by the PTM, and if the multivariate model correlates the spectrum of the blend stock to the PTMR for the fixed level blend, then the analyzer is validated using Practice D6122.
If the analyzer directly predicts a property of a blend stock to which some amount of biofuel material is later added, then Practice D6122 is used to validate the analyzer performance. If the PPTMR produced by the analyzer is input into a second model to predict the property value for the final blend, based on the PPTMR for the blend stock and the blend level for the biofuel material, then the performance of this second model is validated using Practice D3764.
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