ASTM_E_1655_-_17.pdf

Designation:E165517Standard Practices forInfrared Multivariate Quantitative Analysis1This standard is issued under the fixed designation E1655;the number immediately following the designation indicates the year oforiginal adoption or,in the case of revision,the year of last revision.A number in parentheses indicates the year of last reapproval.Asuperscript epsilon()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 characteristics 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).NOTE1While the practices described herein deal specifically withmid-and near-infrared 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 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 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 manufacturer.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 datacollection 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 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,specifically 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 The values stated in SI units are to be regarded asstandard.No other units of measurement are included in thisstandard.1.8 This standard does not purport to address all of thesafety concerns,if any,associated with its use.It is theresponsibility of the user of this standard to establish appro-priate safety,health,and environmental practices and deter-mine the applicability of regulatory limitations prior to use.1.9 This international standard was developed in accor-dance with internationally recognized principles on standard-ization established in the Decision on Principles for theDevelopment of International Standards,Guides and Recom-mendations issued by the World Trade Organization TechnicalBarriers to Trade(TBT)Committee.2.Referenced Documents2.1 ASTM Standards:2D1265 Practice for Sampling Liquefied Petroleum(LP)Gases,Manual MethodD4057 Practice for Manual Sampling of Petroleum andPetroleum ProductsD4177 Practice for Automatic Sampling of Petroleum andPetroleum ProductsD4855 Practice for Comparing Test Methods(Withdrawn2008)3D6122 Practice for Validation of the Performance of Multi-variate Online,At-Line,and Laboratory Infrared Spectro-photometer Based Analyzer SystemsD6299 Practice for Applying Statistical Quality Assuranceand Control Charting Techniques to Evaluate Analytical1These practices are under the jurisdiction of ASTM Committee E13 onMolecular Spectroscopy and Separation Science and are the direct responsibility ofSubcommittee E13.11 on Multivariate Analysis.Current edition approved Dec.1,2017.Published January 2018.Originallyapproved in 1997.Last previous edition approved in 2012 as E1655 05(2012).DOI:10.1520/E1655-17.2For 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.3The last approved version of this historical standard is referenced onwww.astm.org.Copyright ASTM International,100 Barr Harbor Drive,PO Box C700,West Conshohocken,PA 19428-2959.United StatesThis international standard was developed in accord