1.1这些规程涵盖了用于确定材料物理或化学特性的红外光谱仪的多元校准指南。这些实践适用于在近红外（NIR）光谱区（约780至2500 nm）到中红外（MIR）光谱区（约4000至400 cm）进行的分析 -1 ). 注1-虽然本文描述的实践专门处理中红外和近红外分析，但本文包含的许多数学和程序细节也适用于使用其他形式的光谱学进行的多元定量分析。用户应注意，使用其他形式的光谱学进行多元定量分析的典型做法和最佳做法可能不同于本文中所述的mid实践- 和近红外光谱仪。 1.2概述了用于开发红外校准的数据收集和处理程序。描述了定义、术语和校准技术。描述了验证校准模型性能的标准。 1.3这些实践的实施要求红外光谱仪的安装符合制造商的规范。此外，它假设在校准和验证时，分析仪在制造商规定的条件下运行。 1.4这些实践包括在近红外和中红外光谱区域常规应用的定量分析技术。概述的实践包括粗固体、细磨固体和液体的一般情况。 所有涉及的技术都需要使用计算机进行数据收集和分析。 1.5这些实践提供了一份调查问卷，可以对照该调查问卷检查多变量校准，以确定其是否符合本文定义的要求。 1.6对于一些多变量光谱分析，干扰和基质效应足够小，因此可以使用包含远少于最终分析样品的化学成分的混合物进行校准。虽然这些替代方法通常使用本文所述的多元数学，但它们不符合本文所述的程序，特别是关于异常值的处理。替代方法可能表明它们利用了本文所述的数学，但它们不应声称遵循本文所述的程序。 1.7 本标准并非旨在解决与其使用相关的所有安全问题（如有）。本标准的用户有责任在使用前制定适当的安全和健康实践，并确定监管限制的适用性。 ====意义和用途====== 这些实践可用于确定红外光谱仪在开发校准时获得的结果的有效性。应单独涵盖使用校准模型分析未知样本产生的估计值的持续验证（例如，参见实施规程D 6122） ). 这些实践适用于红外光谱学的所有用户。近红外光谱法广泛用于定量分析。 这些实践中描述的许多一般原则与近红外光谱分析的常见现代实践有关。虽然采样方法和仪器可能不同，但一般校准方法同样适用于中红外光谱学。正在研究新技术，这些技术可能会增强这些实践中讨论的技术。用户将发现这些实践适用于该技术的基本方面，包括样品选择和制备、仪器操作和数据解释。 校准程序定义了测量有效的范围，并证明分析输出的灵敏度和线性度是否足以对校准所针对的材料类型的特定物理或化学特性提供有意义的估计。

1.1 These practices cover a guide for the multivariate calibration of infrared spectrometers used in determining the physical or chemical characteristics of materials. These practices are applicable to analyses conducted in the near infrared (NIR) spectral region (roughly 780 to 2500 nm) through the mid infrared (MIR) spectral region (roughly 4000 to 400 cm -1 ). Note 1—While the practices described herein deal specifically with mid- and near-infrared analysis, much of the mathematical and procedural detail contained herein is also applicable for multivariate quantitative analysis done using other forms of spectroscopy. The user is cautioned that typical and best practices for multivariate quantitative analysis using other forms of spectroscopy may differ from practices described herein for mid- and near-infrared spectroscopies. 1.2 Procedures for collecting and treating data for developing IR calibrations are outlined. Definitions, terms, and calibration techniques are described. Criteria for validating the performance of the calibration model are described. 1.3 The implementation of these practices require that the IR spectrometer has been installed in compliance with the manufacturer's specifications. In addition, it assumes that, at the times of calibration and of validation, the analyzer is operating at the conditions specified by the manufacturer. 1.4 These practices cover techniques that are routinely applied in the near and mid infrared spectral regions for quantitative analysis. The practices outlined cover the general cases for coarse solids, fine ground solids, and liquids. All techniques covered require the use of a computer for data collection and analysis. 1.5 These practices provide a questionnaire against which multivariate calibrations can be examined to determine if they conform to the requirements defined herein. 1.6 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 herein, they do not conform to procedures described herein, specifically with respect to the handling of outliers. Surrogate methods may indicate that they make use of the mathematics described herein, but they should not claim to follow the procedures described herein. 1.7 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 and health practices and determine the applicability of regulatory limitations prior to use. ====== Significance And Use ====== These practices can be used to establish the validity of the results obtained by an infrared (IR) spectrometer at the time the calibration is developed. The ongoing validation of estimates produced by analysis of unknown samples using the calibration model should be covered separately (see for example, Practice D 6122 ). These practices are intended for all users of infrared spectroscopy. Near-infrared spectroscopy is widely used for quantitative analysis. Many of the general principles described in these practices relate to the common modern practices of near-infrared spectroscopic analysis. While sampling methods and instrumentation may differ, the general calibration methodologies are equally applicable to mid-infrared spectroscopy. New techniques are under study that may enhance those discussed within these practices. Users will find these practices to be applicable to basic aspects of the technique, to include sample selection and preparation, instrument operation, and data interpretation. The calibration procedures define the range over which measurements are valid and demonstrate whether or not the sensitivity and linearity of the analysis outputs are adequate for providing meaningful estimates of the specific physical or chemical characteristics of the types of materials for which the calibration is developed.