1.1 本规范涉及用于测定材料物理和化学特性的光谱仪和分光光度计的多元校准。在实践中给出了一般多元分析的详细描述 E1655 本标准仅指可使用替代混合物建立合适校准基质的情况。本实施规程规定了实验室间研究（ILSs），即使用不完全符合实施规程的替代校准技术的标准试验方法的循环试验的校准和鉴定数据集要求 E1655 . 附注1: 对于一些多变量光谱分析，干扰和基质效应足够小，以至于可以使用含有比最终将被分析的样品少得多的化学成分的混合物进行校准。而这些替代方法通常利用实践中描述的多元数学 E1655 它们不符合其中描述的程序，特别是关于异常值的处理。 1.2 本实施规程规定了如何处理ILS数据，以建立将纳入标准试验方法的分光计/分光光度计性能鉴定要求。 附注2: 光谱仪/分光光度计确认程序旨在允许用户确定特定光谱仪/分光光度计的性能是否足以进行分析，从而获得与公布的检测方法精密度一致的结果。 1.2.1 替代测试方法中使用的光谱将包括但不限于中-红外、紫外/可见、荧光和拉曼光谱。 1.2.2 本实践中涵盖的替代校准有:多元线性回归（MLR）、主成分回归（PCR）或偏最小二乘（PLS）数学。这些校准程序在实践中有详细描述 E1655 . 1.3 对于替代测试方法，本规范建议对测试方法中允许的校准选项进行限制。具体而言，本规范建议测试方法开发人员证明测试方法中允许的所有校准产生统计学上不可区分的结果。 1.4 对于参考光谱仪/分光光度计性能实践的替代测试方法，如实践 E275 , E925 , E932 , E958 , E1421 , E1683 ，或 E1944 ;试验方法 E387 , E388 ，或 E579 ;或指南 E1866 本规范建议收集仪器性能数据作为ILS的一部分，以建立光谱仪/分光光度计性能与测试方法精密度之间的关系。 1.5 本国际标准是根据世界贸易组织技术性贸易壁垒（TBT）委员会发布的《关于制定国际标准、指南和建议的原则的决定》中确立的国际公认的标准化原则制定的。 ======意义和用途====== 5.1 采用替代校准的标准测试方法的开发者应使用本实践。 5.1.1 本实践有助于测试方法开发人员设置和记录可执行测试方法的分光计/分光光度计的要求。5.1.2 该实践有助于测试方法开发人员设置和记录测试方法的光谱数据收集和计算参数。 5.1.3 该实践有助于测试方法开发人员在可能的多变量分析程序中进行选择，这些程序可用于建立替代校准。该实践描述了应进行的统计测试，以确保在测试方法范围内允许的所有多变量分析程序产生统计学上不可区分的结果。 5.1.4 本实施规程描述了测试方法开发人员应对校准和确认数据进行的统计计算，这些数据应作为建立测试方法精密度的ILS的一部分进行收集。这些计算确定了光谱仪/分光光度计为执行测试方法必须满足的性能水平。5.2 本实施例描述了校准分光计/分光光度计的人员如何测试所述分光计/分光光度计的性能，以确定性能是否足以进行测试方法。 5.3 本实施规程描述了分光计/分光光度计的用户如何使分光计/分光光度计有资格进行试验方法。

1.1 This practice relates to the multivariate calibration of spectrometers and spectrophotometers used in determining the physical and chemical characteristics of materials. A detailed description of general multivariate analysis is given in Practices E1655 . This standard refers only to those instances where surrogate mixtures can be used to establish a suitable calibration matrix. This practice specifies calibration and qualification data set requirements for interlaboratory studies (ILSs), that is, round robins, of standard test methods employing surrogate calibration techniques that do not conform exactly to Practices E1655 . Note 1: For some multivariate spectroscopic analyses, interferences and matrix effects are sufficiently small that it is possible to calibrate using mixtures that contain substantially fewer chemical components than the samples that will ultimately be analyzed. While these surrogate methods generally make use of the multivariate mathematics described in Practices E1655 , they do not conform to procedures described therein, specifically with respect to the handling of outliers. 1.2 This practice specifies how the ILS data is treated to establish spectrometer/spectrophotometer performance qualification requirements to be incorporated into standard test methods. Note 2: Spectrometer/spectrophotometer qualification procedures are intended to allow the user to determine if the performance of a specific spectrometer/spectrophotometer is adequate to conduct the analysis so as to obtain results consistent with the published test method precision. 1.2.1 The spectroscopies used in the surrogate test methods would include but not be limited to mid- and near-infrared, ultraviolet/visible, fluorescence and Raman spectroscopies. 1.2.2 The surrogate calibrations covered in this practice are: multilinear regression (MLR), principal components regression (PCR) or partial least squares (PLS) mathematics. These calibration procedures are described in detail in Practices E1655 . 1.3 For surrogate test methods, this practice recommends limitations that should be placed on calibration options that are allowed in the test method. Specifically, this practice recommends that the test method developer demonstrate that all calibrations that are allowed in the test method produce statistically indistinguishable results. 1.4 For surrogate test methods that reference spectrometer/spectrophotometer performance practices, such as Practices E275 , E925 , E932 , E958 , E1421 , E1683 , or E1944 ; Test Methods E387 , E388 , or E579 ; or Guide E1866 , this practice recommends that instrument performance data be collected as part of the ILS to establish the relationship between spectrometer/spectrophotometer performance and test method precision. 1.5 This international standard was developed in accordance with internationally recognized principles on standardization established in the Decision on Principles for the Development of International Standards, Guides and Recommendations issued by the World Trade Organization Technical Barriers to Trade (TBT) Committee. ====== Significance And Use ====== 5.1 This practice should be used by the developer of standard test methods that employ surrogate calibrations. 5.1.1 This practice assists the test method developer in setting and documenting requirements for the spectrometer/spectrophotometers that can perform the test method. 5.1.2 This practice assists the test method developer in setting and documenting spectral data collection and computation parameters for the test method. 5.1.3 This practice assists the test method developer in selecting among possible multivariate analysis procedures that could be used to establish the surrogate calibration. The practice describes statistical tests that should be performed to ensure that all multivariate analysis procedures that are allowed within the scope of the test method produce statistically indistinguishable results. 5.1.4 This practice describes statistical calculations that the test method developer should perform on the calibration and qualification data that should be collected as part of the ILS that establishes the test method precision. These calculations establish the level of performance that spectrometers/spectrophotometers must meet in order to perform the test method. 5.2 This practice describes how the person who calibrates a spectrometer/spectrophotometer can test the performance of said spectrometer/spectrophotometer to determine if the performance is adequate to conduct the test method. 5.3 This practice describes how the user of a spectrometer/spectrophotometer can qualify the spectrometer/spectrophotometer to conduct the test method.