1.1 本规程涵盖了建立基于性能的振动光谱分析仪系统鉴定的要求，该振动光谱分析仪用于预测一种材料的试验结果，如果该材料由一次试验方法（PTM）进行试验，该材料将由一次测试方法（PTM）产生。 1.1.1 本规程提供了确定预测主要试验方法结果（PPTMR）相关预测下限/上限的方法 1.1 具有包含PTM结果的指定置信度（如果由PTM测试）。 1.1.2 中的预测极限 1.1.1 可用于基于符合PTM的PPTMR来估计使用分析仪系统释放的产品的置信度- 当由PTM测试时，基于PTM的规范限值将满足基于PTM规范限值。 1.2 实践包括用于预测液体石油产品和燃料的物理、化学或性能特性的在线、在线或实验室红外或拉曼分析仪的鉴定。红外分析仪可以在近红外（NIR）区域、中红外（MIR）区域或两者中工作。 1.2.1 本规程适用于能够满足中定义的性能要求的所有分析仪系统。 1.2.2 本规程不限于任何特定仪器制造商设计的分析仪。 1.2.3 该实践允许使用多种校准技术来创建多元模型，该模型将分析仪产生的光谱与PTM确定的相应特性相关联。 光谱可以用于预测多种特性，但每个预测特性的分析仪系统性能都是单独鉴定的。 1.3 本规程描述了确定分析仪系统应用性能要求的程序。本规程的使用者必须制定书面协议，以确认程序得到遵守。 1.4 该实践使用了ASTM中已经建立的标准实践、指南和方法。本规程中列出了其他要求。 1.5 可以使用满足性能要求并检测样本的频谱是异常值（表示模型外推的分析）还是最近邻距离内点（位于多变量空间间隙中的频谱）的任何多变量模型。 1.6 这种做法可用于确定生物燃料混合物性质的方法。可以使用三种替代程序。在所有三种情况下，通过应用实践，作为连续计划的一部分，确定并监测混合物预测值的合格性 D6122型 或通过实践的组合应用 D6122型 和 D3764 （参见第节中的定义 3.1.18 ). 1.6.1 如果分析仪用于直接预测生物燃料混合物的性质，并且主要测试方法结果（PTMR）和预测主要测试方法的结果（PPTMR）都是在同一材料上测量的，则使用实践验证分析仪 D6122型 . 1.6.2 如果分析仪用于在PTM测量之前直接预测添加了固定水平生物燃料材料的混合料的性质，并且如果多元模型将混合料的光谱与固定水平混合料的PTMR相关联，则使用实践验证分析仪 D6122型 . 1.6.3 如果分析仪直接预测了混合料的性质，随后添加了一定量的生物燃料材料，那么实践 D6122型 用于验证分析仪性能。如果分析仪产生的PPTMR输入到第二个模型中，以根据混合料的PPTMR和生物燃料材料的混合水平预测最终混合料的性能值，则使用Practice验证第二个模式的性能 D3764 . 1.7 专利发明免责声明- ASTM国际和ASTM委员会均不负责识别使用本文件需要许可的所有专利。ASTM国际对与本标准中提及的任何项目相关的任何专利权的有效性不持任何立场。 明确告知本标准的用户，确定任何此类专利权的有效性以及侵犯此类权利的风险完全由他们自己负责。 1.8 本标准并不旨在解决与其使用相关的所有安全问题（如有）。本标准的使用者有责任在使用前建立适当的安全、健康和环境实践，并确定监管限制的适用性。 1.9 本国际标准是根据世界贸易组织技术性贸易壁垒委员会发布的《关于制定国际标准、指南和建议的原则的决定》中确立的国际公认标准化原则制定的。 =====意义和用途====== 5.1 本规程旨在供有意使用振动光谱分析仪系统释放产品的各方使用。它有望满足行业对书面实用参考的需求，该参考描述了一种科学系统的方法，以显示分析仪预测值与PTM相关的置信度和不确定性。 5.2 这是一种基于性能的实践，它依赖于测试结果的证明质量以及严格遵守参考标准和本实践中的附加要求。 5.3 作为演示性能的一部分，本实践通过引用将其他ASTM标准化实践作为过程中的关键步骤。 5.4 这一做法有规定性要求。 5.4.1 实践要求在分析仪系统硬件中仔细控制样品温度，或者在建模或软件中补偿温度变化的影响。 5.4.2 需要异常检测能力来证明多元校准模型适用于样本光谱的分析，基于光谱残差统计，样本不包含高于某一极限的统计显著量的未建模成分，并且样本光谱不落入多元校准空间中的间隙内。 5.5 为了遵循这一做法，必须满足所有标准。 5.5.1 用户应调查不符合实践要求的原因。 5.5.2 对于发现的任何不符合项，用户应纠正分析仪系统或程序，以符合本规程的要求。

1.1 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. 1.1.1 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). 1.1.2 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. 1.2 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. 1.2.1 This practice applies to all analyzer systems that can meet the performance requirements defined within. 1.2.2 This practice is not limited to analyzers designed by any specific instrument manufacturer. 1.2.3 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. 1.3 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. 1.4 This practice makes use of standard practices, guides, and methods already established in ASTM. Additional requirements are listed within this practice. 1.5 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. 1.6 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 3.1.18 ). 1.6.1 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 . 1.6.2 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 . 1.6.3 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 . 1.7 Disclaimer of Liability as to Patented Inventions— Neither ASTM International nor an ASTM committee shall be responsible for identifying all patents under which a license is required in using this document. ASTM International takes no position respecting the validity of any patent rights asserted in connection with any item mentioned in this standard. Users of this standard are expressly advised that determination of the validity of any such patent rights, and the risk of infringement of such rights, are entirely their own responsibility. 1.8 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety, health, and environmental practices and determine the applicability of regulatory limitations prior to use. 1.9 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 is intended for use by parties interested in releasing product by use of vibrational spectroscopic analyzer systems. It is expected to meet the industry need for a written practical reference describing a scientifically systematic approach to show the degree of confidence and degree of uncertainty in analyzer predicted values in relation to the PTM. 5.2 This is a performance-based practice that relies on the demonstrated quality of the test result and on strict adherence to the referenced standards and the additional requirements in this practice. 5.3 As part of demonstrating performance, this practice incorporates by reference other ASTM standardized practices as key steps in the process. 5.4 There are prescriptive requirements included for this practice. 5.4.1 The practice requires sample temperature to be carefully controlled in analyzer system hardware or that effects of temperature change be compensated in modeling or software. 5.4.2 Outlier detection capability is required for demonstrating the multivariate calibration model is applicable for the analysis of the sample spectrum, that is, that the analysis interpolates the model, that the sample does not contain a statistically significant amount of unmodeled components above a certain limit based on spectral residual statistic and that the sample spectrum does not fall within gap in the multivariate calibration space. 5.5 In order to follow this practice, all criteria must be met. 5.5.1 The user shall investigate the cause of not meeting the practice requirements. 5.5.2 For any nonconformities noticed, the user shall make corrections to the analyzer system or procedures to conform to the requirements of this practice.