ASTM E1655-2005 Standard Practices for Infrared Multivariate Quantitative Analysis《红外多变量定量分析的标准规程》.pdf
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1、Designation: E 1655 05Standard Practices forInfrared Multivariate Quantitative Analysis1This standard is issued under the fixed designation E 1655; the number immediately following the designation indicates the year oforiginal adoption or, in the case of revision, the year of last revision. A number
2、 in parentheses indicates the year of last reapproval. Asuperscript epsilon (e) indicates an editorial change since the last revision or reapproval.1. Scope1.1 These practices cover a guide for the multivariatecalibration of infrared spectrometers used in determining thephysical or chemical characte
3、ristics of materials. These prac-tices are applicable to analyses conducted in the near infrared(NIR) spectral region (roughly 780 to 2500 nm) through themid infrared (MIR) spectral region (roughly 4000 to 400cm1).NOTE 1While the practices described herein deal specifically withmid- and near-infrare
4、d analysis, much of the mathematical and proceduraldetail contained herein is also applicable for multivariate quantitativeanalysis done using other forms of spectroscopy.The user is cautioned thattypical and best practices for multivariate quantitative analysis using otherforms of spectroscopy may
5、differ from practices described herein for mid-and near-infrared spectroscopies.1.2 Procedures for collecting and treating data for develop-ing IR calibrations are outlined. Definitions, terms, and cali-bration techniques are described. Criteria for validating theperformance of the calibration model
6、 are described.1.3 The implementation of these practices require that theIR spectrometer has been installed in compliance with themanufacturers specifications. In addition, it assumes that, atthe times of calibration and of validation, the analyzer isoperating at the conditions specified by the manu
7、facturer.1.4 These practices cover techniques that are routinelyapplied in the near and mid infrared spectral regions forquantitative analysis. The practices outlined cover the generalcases for coarse solids, fine ground solids, and liquids. Alltechniques covered require the use of a computer for da
8、tacollection and analysis.1.5 These practices provide a questionnaire against whichmultivariate calibrations can be examined to determine if theyconform to the requirements defined herein.1.6 For some multivariate spectroscopic analyses, interfer-ences and matrix effects are sufficiently small that
9、it is possibleto calibrate using mixtures that contain substantially fewerchemical components than the samples that will ultimately beanalyzed. While these surrogate methods generally make useof the multivariate mathematics described herein, they do notconform to procedures described herein, specifi
10、cally withrespect to the handling of outliers. Surrogate methods mayindicate that they make use of the mathematics describedherein, but they should not claim to follow the proceduresdescribed herein.1.7 This standard does not purport to address all of thesafety concerns, if any, associated with its
11、use. It is theresponsibility of the user of this standard to establish appro-priate safety and health practices and determine the applica-bility of regulatory limitations prior to use.2. Referenced Documents2.1 ASTM Standards:2D 1265 Practice for Sampling Liquefied Petroleum (LP)Gases (Manual Method
12、)D 4057 Practice for Manual Sampling of Petroleum andPetroleum ProductsD 4177 Practice for Automatic Sampling of Petroleum andPetroleum ProductsD 4855 Practices for Comparing Test MethodsD 6122 Practice for Validation of Multivariate Process In-frared SpectrophotometersD 6299 Practice for Applying S
13、tatistical Quality AssuranceTechniques to Evaluate Analytical Measurement SystemPerformanceD 6300 Practice for Determination of Precision and BiasData for Use in Test Methods for Petroleum Products andLubricantsE 131 Terminology Relating to Molecular SpectroscopyE 168 Practices for General Technique
14、s of Infrared Quanti-tative AnalysisE 275 Practice for Describing and Measuring Performanceof Ultraviolet, Visible, and Near Infrared Spectrophotom-etersE 334 Practice for General Techniques of Infrared Mi-croanalysisE 456 Terminology Relating to Quality and StatisticsE 691 Practice for Conducting a
15、n Interlaboratory Study to1These practices are under the jurisdiction of ASTM Committee E13 onMolecular Spectroscopy and Chromatography and are the direct responsibility ofSubcommittee E13.11 on Chemometrics.Current edition approved Feb. 1, 2005. Published April 2005. Originallyapproved in 1997. Las
16、t previous edition approved in 2004 as E 1655 04.2For referenced ASTM standards, visit the ASTM website, www.astm.org, orcontact ASTM Customer Service at serviceastm.org. For Annual Book of ASTMStandards volume information, refer to the standards Document Summary page onthe ASTM website.1Copyright A
17、STM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959, United States.Determine the Precision of a Test MethodE 932 Practice for Describing and Measuring Performanceof Dispersive Infrared SpectrometersE 1421 Practice for Describing and Measuring Performanceof Fourier
18、 Transform Mid-Infrared (FT-IR) Spectrometers:Level Zero and Level One TestsE 1866 Guide for Establishing Spectrophotometer Perfor-mance TestsE 1944 Practice for Describing and Measuring Performanceof Fourier Transform Near-Infrared (FT-NIR) Spectrom-eters: Level Zero and Level One Tests3. Terminolo
19、gy3.1 DefinitionsFor terminology related to molecular spec-troscopic methods, refer to Terminology E 131. For terminol-ogy relating to quality and statistics, refer to TerminologyE 456.3.2 Definitions of Terms Specific to This Standard:3.2.1 analysis, nin the context of this practice, the processof
20、applying the calibration model to a spectrum, preprocessedas required, so as to estimate a component concentration valueor property.3.2.2 calibration, na process used to create a modelrelating two types of measured data. In the context of thispractice, a process for creating a model that relates com
21、ponentconcentrations or properties to spectra for a set of knownreference samples.3.2.3 calibration model, nthe mathematical expression orthe set of mathematical operations that relates componentconcentrations or properties to spectra for a set of referencesamples.3.2.4 calibration samples, nthe set
22、 of reference samplesused for creating a calibration model. Reference componentconcentration or property values are known (measured byreference method) for the calibration samples and a calibrationmodel is found which relates these values to the spectra duringthe calibration.3.2.5 estimate, nthe val
23、ue for a component concentrationor property obtained by applying the calibration model for theanalysis of an absorption spectrum.3.2.6 model validation, nthe process of testing a calibra-tion model with validation samples to determine bias betweenthe estimates from the model and the reference method
24、, and totest the agreement between estimates made with the model andthe reference method.3.2.7 multivariate calibration, na process for creating amodel that relates component concentrations or properties tothe absorbances of a set of known reference samples at morethan one wavelength or frequency.3.
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