E13.03 - Infrared and Near Infrared Spectroscopy

SIGNIFICANCE AND USE
4.1 These practices are intended for all infrared spectroscopists. For novices, these practices will serve as an overview of preparation, operation, and calculation techniques. For experienced persons, these practices will serve as a review when seldom-used techniques are needed.
SCOPE
1.1 These practices cover the techniques most often used in infrared quantitative analysis. Practices associated with the collection and analysis of data on a computer are included as well as practices that do not use a computer.  
1.2 This practice does not purport to address all of the concerns associated with developing a new quantitative method. It is the responsibility of the developer to ensure that the results of the method fall in the desired range of precision and bias.  
1.3 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.4 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. Specific hazard statements appear in Section 6, Note A4.7, Note A4.11, and Note A5.6.  
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
4.1 This practice permits an analyst to compare the general performance of an instrument on any given day with the prior performance of an instrument. This practice is not necessarily meant for comparison of different instruments with each other even if the instruments are of the same type and model. This practice is not meant for comparison of the performance of one instrument operated under differing conditions.
SCOPE
1.1 This practice describes two levels of tests to measure the performance of laboratory Fourier transform mid-infrared (FT-MIR) spectrometers equipped with a standard sample holder used for transmission measurements.  
1.2 This practice is not directly applicable to Fourier transform infrared (FT-IR) spectrometers equipped with various specialized sampling accessories such as flow cells or reflectance optics, nor to Fourier transform near-infrared (FT-NIR) spectrometers, nor to FT-IR spectrometers run in step scan mode.  
1.2.1 If the specialized sampling accessory can be removed and replaced with a standard transmission sample holder, then this practice can be used. However, the user should recognize that the performance measured may not reflect that which is achieved when the specialized accessory is in use.  
1.2.2 If the specialized sampling accessory cannot be removed, then it may be possible to employ a modified version of this practice to measure spectrometer performance. The user is referred to Guide E1866 for a discussion of how these tests may be modified.  
1.2.3 Spectrometer performance tests for FT-NIR spectrometers are described in Practice E1944.  
1.2.4 Performance tests for dispersive MIR instruments are described in Practice E932.  
1.2.5 For FT-IR spectrometers run in a step scan mode, variations on this practice and information provided by the instrument vendor should be used.  
1.3 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3.1 Exception—Informational inch-pound units are provided in 5.4.  
1.4 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.  
1.5 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 Most commercial reflectometers and spectrophotometers with reflectance capability measure relative reflectance. The instrument reading is the ratio of the measured radiation reflected from the reference specimen to the measured radiation reflected by the test specimen. That ratio is dependent on specific instrument parameters.  
5.2 National standardizing laboratories and some research laboratories measure reflectance on instruments calibrated from basic principles, thereby establishing a scale of absolute reflectance as described in CIE Publication No. 44 (5). These measurements are sufficiently difficult and of prohibitive cost that they are usually left to laboratories that specialize in them.  
5.3 A standard that has been measured on an absolute scale could be used to transfer that scale to a reflectometer. While such procedures exist, the constraints placed on the mechanical properties restrict the suitability of some of the optical properties, especially those properties related to the geometric distribution of reflected radiation. Thus, reflectance factor standards that are sufficiently rugged or cleanable to use as permanent transfer standards, with the exception of the sintered PTFE standards, depart considerably from the perfect diffuser in the geometric distribution of reflected radiation.  
5.4 The geometric distribution of reflected radiance from such standards is sufficiently diffuse that such a standard can provide a dependable calibration of a directional-hemispherical or certain directional-directional reflectometers. Although pressed powder standards are subject to contamination and breakage, the reflectance factor of pressed powder can be sufficiently reproducible from specimen to specimen from a given lot of powder to allow the assignment of absolute reflectance factor values to all of the powder in a lot.  
5.5 Sintered PTFE materials exhibit sufficient reproducibility from within the same specimen after resurfacing or cleaning the spec...
SCOPE
1.1 This practice covers procedures for the preparation and use of acceptable transfer standards for NIR spectrophotometers. Procedures for calibrating the reflectance factor of materials on an absolute basis are contained in CIE Publication No. 44 (9). Both the pressed powder samples and the sintered PTFE materials are used as transfer standards for such calibrations because they have very stable reflectance factors that are nearly constant with wavelength and because the distribution of flux resembles closely that from the perfect reflecting diffuser.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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.  
1.4 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
4.1 This practice is intended for all infrared spectroscopists who are using dispersive instruments for qualitative or quantitative areas of analysis.  
4.2 The purpose of this practice is to set forth performance guidelines for testing instruments used in developing an analytical method. These guidelines can be used to compare an instrument in a specific application with the instrument(s) used in developing the method.  
4.3 An infrared procedure must include a description of the instrumentation and of the performance needed to duplicate the precision and accuracy of the method.
SCOPE
1.1 This practice covers the necessary information to qualify dispersive infrared instruments for specific analytical applications, and especially for methods developed by ASTM International.  
1.2 This practice is not to be used as a rigorous test of performance of instrumentation.  
1.3 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.4 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.  
1.5 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
4.1 An OP/FT-IR monitor can, in principle, measure the concentrations of all IR-active gases and vapors in the atmosphere. Detailed descriptions of OP/FT-IR systems and the fundamental aspects of their operation are given in Practice E1685 and the FT-IR Open-Path Monitoring Guidance Document. A method for processing OP/FT-IR data to obtain the concentrations of gases over a long, open path is given in Compendium Method TO-16. Applications of OP/FT-IR systems include monitoring for gases and vapors in ambient air, along the perimeter of an industrial facility, at hazardous waste sites and landfills, in response to accidental chemical spills or releases, and in workplace environments.
SCOPE
1.1 This practice covers procedures for using active open-path Fourier transform infrared (OP/FT-IR) monitors to measure the concentrations of gases and vapors in air. Procedures for choosing the instrumental parameters, initially operating the instrument, addressing logistical concerns, making ancillary measurements, selecting the monitoring path, acquiring data, analyzing the data, and performing quality control on the data are given. Because the logistics and data quality objectives of each OP/FT-IR monitoring program will be unique, standardized procedures for measuring the concentrations of specific gases are not explicitly set forth in this practice. Instead, general procedures that are applicable to all IR-active gases and vapors are described. These procedures can be used to develop standard operating procedures for specific OP/FT-IR monitoring applications.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 This practice 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 practice to establish appropriate safety, health, and environmental practices and determine the applicability of regulatory limitations prior to use.  
1.4 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.

ABSTRACT
This practice establishes the standard techniques that are of general use in securing and analyzing samples in microgram quantities (microanalysis) by infrared spectrophotometry. These techniques include general microspectroscopy, analysis of gas chromatographic fractions, analysis of liquid chromatographic fractions, analysis of thin-layer chromatographic fractions, analysis of paper chromatographic fractions, analysis of gases evolved from a thermogravimetric analyzer, and infrared spectroscopy using a microscope.
SCOPE
1.1 This practice covers techniques that are of general use in securing and analyzing microgram quantities of samples by infrared spectrophotometric techniques. This practice makes repetition of description of specific techniques unnecessary in individual infrared methods.  
1.2 These recommendations are supplementary to Practices E168, E573, and E1252, which should be referred to for theory, general techniques of sample preparation, and calculations.  
1.3 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.  
1.4 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
4.1 Infrared spectroscopy is the most widely used technique for identifying organic and inorganic materials. This practice describes methods for the proper application of infrared spectroscopy.
SCOPE
1.1 This practice covers the spectral range from 4000 cm−1 to 50 cm−1 and includes techniques that are useful for qualitative analysis of liquid-, solid-, and vapor-phase samples by infrared spectrometric techniques for which the amount of sample available for analysis is not a limiting factor. These techniques are often also useful for recording spectra at frequencies higher than 4000 cm–1, in the near-infrared region.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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. Specific precautions are given in 6.5.1.  
1.4 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
4.1 If ASTM Committee E13 has not specified an appropriate test procedure for a specific type of spectrophotometer, or if the sample specified by a Committee E13 procedure is incompatible with the intended spectrophotometer operation, then this guide can be used to develop practical performance tests.  
4.1.1 For spectrophotometers which are equipped with permanent or semi-permanent sampling accessories, the test sample specified in a Committee E13 practice may not be compatible with the spectrophotometer configuration. For example, for FT-MIR instruments equipped with transmittance or IRS flow cells, tests based on polystyrene films are impractical. In such cases, these guidelines suggest means by which the recommended test procedures can be modified so as to be performed on a compatible test material.  
4.1.2 For spectrophotometers used in process measurements, the choice of test materials may be limited due to process contamination and safety considerations. These guidelines suggest means of developing performance tests based on materials which are compatible with the intended use of the spectrophotometer.  
4.2 Tests developed using these guidelines are intended to allow the user to compare the performance of a spectrophotometer on any given day with prior performance. The tests are intended to uncover malfunctions or other changes in instrument operation, but they are not designed to diagnose or quantitatively assess the malfunction or change. The tests are not intended for the comparison of spectrophotometers of different manufacture.
SCOPE
1.1 This guide covers basic procedures that can be used to develop spectrophotometer performance tests. The guide is intended to be applicable to spectrophotometers operating in the ultraviolet, visible, near-infrared and mid-infrared regions.  
1.2 This guide is not intended as a replacement for specific practices such as Practices E275, E925, E932, E958, E1421, or E1683 that exist for measuring performance of specific types of spectrophotometers. Instead, this guide is intended to provide guidelines in how similar practices should be developed when specific practices do not exist for a particular spectrophotometer type, or when specific practices are not applicable due to sampling or safety concerns. This guide can be used to develop performance tests for on-line process spectrophotometers.  
1.3 This guide describes univariate level zero and level one tests, and multivariate level A and level B tests which can be implemented to measure spectrophotometer performance. These tests are designed to be used as rapid, routine checks of spectrophotometer performance. They are designed to uncover malfunctions or other changes in instrument operation, but do not specifically diagnose or quantitatively assess the malfunction or change. The tests are not intended for the comparison of spectrophotometers of different manufacture.  
1.4 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.  
1.5 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
4.1 These practices provide general guidelines for the good practice of internal reflection infrared spectroscopy.
SCOPE
1.1 These practices provide general recommendations covering the various techniques commonly used in obtaining internal reflection spectra.2,3 Discussion is limited to the infrared region of the electromagnetic spectrum and includes a summary of fundamental theory, a description of parameters that determine the results obtained, instrumentation most widely used, practical guidelines for sampling and obtaining useful spectra, and interpretation features specific for internal reflection.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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
4.1 This guide is intended for users of OP/FT-IR monitors. Applications of OP/FT-IR systems include monitoring for hazardous air pollutants in ambient air, along the perimeter of an industrial facility, at hazardous waste sites and landfills, in response to accidental chemical spills or releases, and in workplace environments.
SCOPE
1.1 This guide covers active open-path Fourier transform infrared (OP/FT-IR) monitors and provides guidelines for using active OP/FT-IR monitors to obtain concentrations of gases and vapors in air.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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.  
1.4 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
4.1 This practice permits an analyst to compare the general performance of a laboratory instrument on any given day with the prior performance of that instrument. This practice is not intended for comparison of different instruments with each other, nor is it directly applicable to dedicated process FT-NIR analyzers. This practice requires the use of a check sample compatible with the instrument under test as described in 5.3.
SCOPE
1.1 This practice covers two levels of tests to measure the performance of laboratory Fourier transform near infrared (FT-NIR) spectrometers. This practice applies to the short-wave near infrared region, approximately 800 nm (12 500 cm–1) to 1100 nm (9090.91 cm–1); and the long-wavelength near infrared region, approximately 1100 nm (9090.91 cm–1) to 2500 nm (4000 cm–1). This practice is intended mainly for transmittance measurements of gases and liquids, although it is broadly applicable for reflectance measurements.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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.  
1.4 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
4.1 This practice provides general guidelines for the practice of liquid chromatography or size exclusion chromatography coupled with infrared spectrometric detection and analysis (LC/IR, SEC/IR). This practice assumes that the chromatography involved is adequate to resolve a sample into discrete fractions. It is not the intention of this practice to instruct the user on how to perform liquid or size exclusion chromatography (LC or SEC).
SCOPE
1.1 This practice covers techniques that are of general use in qualitatively analyzing multicomponent samples by using a combination of liquid chromatography (LC) or size exclusion chromatography (SEC) with infrared (IR) spectrometric techniques. The sample mixture is separated into fractions by the chromatographic separation. These fractions are subsequently analyzed by an IR spectroscopic method.  
1.2 Three different types of LC/IR techniques have been used to analyze samples (1, 2).2 These consist of eluent trapping (see Practice E334), flowcell and direct deposition. These are presented in the order that they were first used.  
1.3 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.4 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.  
1.5 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
4.1 This practice provides general guidelines for the practice of thermogravimetry coupled with infrared spectrometric detection and analysis (TGA/IR). This practice assumes that the thermogravimetry involved in the practice is proper. It is not the intention of this practice to instruct the user on proper thermogravimetric techniques. Please refer to Test Method E1131 for more information.
SCOPE
1.1 This practice covers techniques that are of general use in the qualitative analysis of samples by thermogravimetric analysis (TGA) coupled with infrared (IR) spectrometric techniques. The combination of these techniques is often referred to as TGA/IR.  
1.2 A sample heated in a TGA furnace using a predetermined temperature profile typically undergoes one or more weight losses. Materials evolved during these weight losses are then analyzed using infrared spectroscopy to determine chemical identity. The analysis may involve collecting discrete evolved gas samples or, more commonly, may involve passing the evolved gas through a heated flowcell during the TGA experiment. The general techniques of TGA/IR and other corresponding techniques, such as TGA coupled with mass spectroscopy (TGA/MS), as well as, TGA, used in conjunction with GC/IR, are described in the referenced literature (1-4).2  
1.3 Some thermal analysis instruments are designed to perform both thermogravimetric analysis and differential scanning calorimetry simultaneously. This type of instrument is sometimes called a simultaneous thermal analyzer (STA). The evolved gas analysis performed with an STA instrument (5) is similar to that with a TGA, and so, would be covered by this practice. With use of a simultaneous thermal analyzer, the coupled method typically is labeled STA/IR.  
1.4 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.5 This statement 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
4.1 This practice provides general guidelines for the proper practice of gas chromatography coupled with infrared spectrophotometric detection and analysis (GC/IR). This practice assumes that the chromatography involved in the practice is adequate to separate the compounds of interest. It is not the intention of this practice to instruct the user how to perform gas chromatography properly.
SCOPE
1.1 This practice covers techniques that are of general use in analyzing qualitatively multicomponent samples by using a combination of gas chromatography (GC) and infrared (IR) spectrophotometric techniques. The mixture is separated into its individual components by GC and then these individual components are analyzed by IR spectroscopy. Types of GC-IR techniques discussed include eluent trapping, flowcell, and eluite deposition.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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.

ABSTRACT
This guide presents the use of spectral searching by curve matching search algorithms for data recorded using mid-infrared spectroscopy. The methods described herein may be applicable to the use of these algorithms for other types of spectroscopic data, but each type of data search should be assessed separately. The purpose of this evaluation is the classification and, where possible, identification of the unknown. Spectral searching is intended as a screening method to assist the analyst, and is not an absolute identification technique, and hence, not intended to replace an expert in infrared spectroscopy and should not be used without suitable training. The Euclidean distance algorithm and the first derivative Euclidean distance algorithm are described and their use discussed. The theory and common assumptions made when using search algorithms are also discussed, along with guidelines for the use and interpretation of the search results.
SCOPE
1.1 Spectral searching is the process whereby a spectrum of an unknown material is evaluated against a library (database) of digitally recorded reference spectra. The purpose of this evaluation is classification of the unknown and, where possible, identification of the unknown. Spectral searching is intended as a screening method to assist the analyst and is not an absolute identification technique. Spectral searching is not intended to replace an expert in infrared spectroscopy. Spectral searching should not be used without suitable training.  
1.2 The user of this guide should be aware that the results of a spectral search can be affected by the following factors described in Section 5: (1) baselines, (2) sample purity, (3) Absorbance linearity (Beer’s Law), (4) sample thickness, (5) sample technique and preparation, (6) physical state of the sample, (7) wavenumber range, (8) spectral resolution, and (9) choice of algorithm.  
1.2.1 Many other factors can affect spectral searching results.  
1.3 The scope of this guide is to provide a guide for the use of search algorithms for mid-infrared spectroscopy. The methods described herein may be applicable to the use of these algorithms for other types of spectroscopic data, but each type of data search should be assessed separately.  
1.4 The Euclidean distance algorithm and the first derivative Euclidean distance algorithm are described and their use discussed. The theory and common assumptions made when using search algorithms are also discussed, along with guidelines for the use and interpretation of the search results.  
1.5 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.

SIGNIFICANCE AND USE
4.1 These practices are intended for all infrared spectroscopists. For novices, these practices will serve as an overview of preparation, operation, and calculation techniques. For experienced persons, these practices will serve as a review when seldom-used techniques are needed.
SCOPE
1.1 These practices cover the techniques most often used in infrared quantitative analysis. Practices associated with the collection and analysis of data on a computer are included as well as practices that do not use a computer.  
1.2 This practice does not purport to address all of the concerns associated with developing a new quantitative method. It is the responsibility of the developer to ensure that the results of the method fall in the desired range of precision and bias.  
1.3 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.4 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. Specific hazard statements appear in Section 6, Note A4.7, Note A4.11, and Note A5.6.

SIGNIFICANCE AND USE
4.1 This practice permits an analyst to compare the general performance of an instrument on any given day with the prior performance of an instrument. This practice is not necessarily meant for comparison of different instruments with each other even if the instruments are of the same type and model. This practice is not meant for comparison of the performance of one instrument operated under differing conditions.
SCOPE
1.1 This practice describes two levels of tests to measure the performance of laboratory Fourier transform mid-infrared (FT-MIR) spectrometers equipped with a standard sample holder used for transmission measurements.  
1.2 This practice is not directly applicable to Fourier transform infrared (FT-IR) spectrometers equipped with various specialized sampling accessories such as flow cells or reflectance optics, nor to Fourier transform near-infrared (FT-NIR) spectrometers, nor to FT-IR spectrometers run in step scan mode.  
1.2.1 If the specialized sampling accessory can be removed and replaced with a standard transmission sample holder, then this practice can be used. However, the user should recognize that the performance measured may not reflect that which is achieved when the specialized accessory is in use.  
1.2.2 If the specialized sampling accessory cannot be removed, then it may be possible to employ a modified version of this practice to measure spectrometer performance. The user is referred to Guide E1866 for a discussion of how these tests may be modified.  
1.2.3 Spectrometer performance tests for FT-NIR spectrometers are described in Practice E1944.  
1.2.4 Performance tests for dispersive MIR instruments are described in Practice E932.  
1.2.5 For FT-IR spectrometers run in a step scan mode, variations on this practice and information provided by the instrument vendor should be used.  
1.3 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3.1 Exception—Informational inch-pound units are provided in 5.4.  
1.4 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 are intended for all infrared spectroscopists. For novices, these practices will serve as an overview of preparation, operation, and calculation techniques. For experienced persons, these practices will serve as a review when seldom-used techniques are needed.
SCOPE
1.1 These practices cover the techniques most often used in infrared quantitative analysis. Practices associated with the collection and analysis of data on a computer are included as well as practices that do not use a computer.
1.2 This practice does not purport to address all of the concerns associated with developing a new quantitative method. It is the responsibility of the developer to ensure that the results of the method fall in the desired range of precision and bias.
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. Specific hazard statements appear in Section and Note 0, Note 0, and Note 0.
WITHDRAWN RATIONALE
These practices cover the techniques most often used in infrared quantitative analysis. Practices associated with the collection and analysis of data on a computer are included as well as practices that do not use a computer.
Formerly under the jurisdiction of Committee E13 on Molecular Spectroscopy and Separation Science, these practices were withdrawn in January 2015 in accordance with Section 10.6.3 of the Regulations Governing ASTM Technical Committees, which requires that standards shall be updated by the end of the eighth year since the last approval date.

SIGNIFICANCE AND USE
5.1 Most commercial reflectometers and spectrophotometers with reflectance capability measure relative reflectance. The instrument reading is the ratio of the measured radiation reflected from the reference specimen to the measured radiation reflected by the test specimen. That ratio is dependent on specific instrument parameters.  
5.2 National standardizing laboratories and some research laboratories measure reflectance on instruments calibrated from basic principles, thereby establishing a scale of absolute reflectance as described in CIE Publication No. 44 (5). These measurements are sufficiently difficult and of prohibitive cost that they are usually left to laboratories that specialize in them.  
5.3 A standard that has been measured on an absolute scale could be used to transfer that scale to a reflectometer. While such procedures exist, the constraints placed on the mechanical properties restrict the suitability of some of the optical properties, especially those properties related to the geometric distribution of reflected radiation. Thus, reflectance factor standards that are sufficiently rugged or cleanable to use as permanent transfer standards, with the exception of the sintered PTFE standards, depart considerably from the perfect diffuser in the geometric distribution of reflected radiation.  
5.4 The geometric distribution of reflected radiance from such standards is sufficiently diffuse that such a standard can provide a dependable calibration of a directional-hemispherical or certain directional-directional reflectometers. Although pressed powder standards are subject to contamination and breakage, the reflectance factor of pressed powder can be sufficiently reproducible from specimen to specimen from a given lot of powder to allow the assignment of absolute reflectance factor values to all of the powder in a lot.  
5.5 Sintered PTFE materials exhibit sufficient reproducibility from within the same specimen after resurfacing or cleaning the spec...
SCOPE
1.1 This practice covers procedures for the preparation and use of acceptable transfer standards for NIR spectrophotometers. Procedures for calibrating the reflectance factor of materials on an absolute basis are contained in CIE Publication No. 44 (9). Both the pressed powder samples and the sintered PTFE materials are used as transfer standards for such calibrations because they have very stable reflectance factors that are nearly constant with wavelength and because the distribution of flux resembles closely that from the perfect reflecting diffuser.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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
4.1 If ASTM Committee E13 has not specified an appropriate test procedure for a specific type of spectrophotometer, or if the sample specified by a Committee E13 procedure is incompatible with the intended spectrophotometer operation, then this guide can be used to develop practical performance tests.  
4.1.1 For spectrophotometers which are equipped with permanent or semi-permanent sampling accessories, the test sample specified in a Committee E13 practice may not be compatible with the spectrophotometer configuration. For example, for FT-MIR instruments equipped with transmittance or IRS flow cells, tests based on polystyrene films are impractical. In such cases, these guidelines suggest means by which the recommended test procedures can be modified so as to be performed on a compatible test material.  
4.1.2 For spectrophotometers used in process measurements, the choice of test materials may be limited due to process contamination and safety considerations. These guidelines suggest means of developing performance tests based on materials which are compatible with the intended use of the spectrophotometer.  
4.2 Tests developed using these guidelines are intended to allow the user to compare the performance of a spectrophotometer on any given day with prior performance. The tests are intended to uncover malfunctions or other changes in instrument operation, but they are not designed to diagnose or quantitatively assess the malfunction or change. The tests are not intended for the comparison of spectrophotometers of different manufacture.
SCOPE
1.1 This guide covers basic procedures that can be used to develop spectrophotometer performance tests. The guide is intended to be applicable to spectrophotometers operating in the ultraviolet, visible, near-infrared and mid-infrared regions.  
1.2 This guide is not intended as a replacement for specific practices such as Practices E275, E925, E932, E958, E1421, or E1683 that exist for measuring performance of specific types of spectrophotometers. Instead, this guide is intended to provide guidelines in how similar practices should be developed when specific practices do not exist for a particular spectrophotometer type, or when specific practices are not applicable due to sampling or safety concerns. This guide can be used to develop performance tests for on-line process spectrophotometers.  
1.3 This guide describes univariate level zero and level one tests, and multivariate level A and level B tests which can be implemented to measure spectrophotometer performance. These tests are designed to be used as rapid, routine checks of spectrophotometer performance. They are designed to uncover malfunctions or other changes in instrument operation, but do not specifically diagnose or quantitatively assess the malfunction or change. The tests are not intended for the comparison of spectrophotometers of different manufacture.  
1.4 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
4.1 These practices provide general guidelines for the good practice of internal reflection infrared spectroscopy.
SCOPE
1.1 These practices provide general recommendations covering the various techniques commonly used in obtaining internal reflection spectra.2,3 Discussion is limited to the infrared region of the electromagnetic spectrum and includes a summary of fundamental theory, a description of parameters that determine the results obtained, instrumentation most widely used, practical guidelines for sampling and obtaining useful spectra, and interpretation features specific for internal reflection.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.

SIGNIFICANCE AND USE
4.1 An OP/FT-IR monitor can, in principle, measure the concentrations of all IR-active gases and vapors in the atmosphere. Detailed descriptions of OP/FT-IR systems and the fundamental aspects of their operation are given in Guide E1685 and the FT-IR Open-Path Monitoring Guidance Document. A method for processing OP/FT-IR data to obtain the concentrations of gases over a long, open path is given in Compendium Method TO-16. Applications of OP/FT-IR systems include monitoring for gases and vapors in ambient air, along the perimeter of an industrial facility, at hazardous waste sites and landfills, in response to accidental chemical spills or releases, and in workplace environments.
SCOPE
1.1 This practice covers procedures for using active open-path Fourier transform infrared (OP/FT-IR) monitors to measure the concentrations of gases and vapors in air. Procedures for choosing the instrumental parameters, initially operating the instrument, addressing logistical concerns, making ancillary measurements, selecting the monitoring path, acquiring data, analyzing the data, and performing quality control on the data are given. Because the logistics and data quality objectives of each OP/FT-IR monitoring program will be unique, standardized procedures for measuring the concentrations of specific gases are not explicitly set forth in this practice. Instead, general procedures that are applicable to all IR-active gases and vapors are described. These procedures can be used to develop standard operating procedures for specific OP/FT-IR monitoring applications.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 This practice 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 practice to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.

SIGNIFICANCE AND USE
4.1 This guide is intended for users of OP/FT-IR monitors. Applications of OP/FT-IR systems include monitoring for hazardous air pollutants in ambient air, along the perimeter of an industrial facility, at hazardous waste sites and landfills, in response to accidental chemical spills or releases, and in workplace environments.
SCOPE
1.1 This guide covers active open-path Fourier transform infrared (OP/FT-IR) monitors and provides guidelines for using active OP/FT-IR monitors to obtain concentrations of gases and vapors in air.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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
4.1 This practice permits an analyst to compare the general performance of a laboratory instrument on any given day with the prior performance of that instrument. This practice is not intended for comparison of different instruments with each other, nor is it directly applicable to dedicated process FT-NIR analyzers. This practice requires the use of a check sample compatible with the instrument under test as described in 5.3.
SCOPE
1.1 This practice covers two levels of tests to measure the performance of laboratory Fourier transform near infrared (FT-NIR) spectrometers. This practice applies to the short-wave near infrared region, approximately 800 nm (12 500 cm -1) to 1100 nm (9090.91 cm -1); and the long-wavelength near infrared region, approximately 1100 nm (9090.91 cm -1) to 2500 nm (4000 cm -1). This practice is intended mainly for transmittance measurements of gases and liquids, although it is broadly applicable for reflectance measurements.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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
4.1 Infrared spectroscopy is the most widely used technique for identifying organic and inorganic materials. This practice describes methods for the proper application of infrared spectroscopy.
SCOPE
1.1 This practice covers the spectral range from 4000 to 50 cm−1 and includes techniques that are useful for qualitative analysis of liquid-, solid-, and vapor-phase samples by infrared spectrometric techniques for which the amount of sample available for analysis is not a limiting factor. These techniques are often also useful for recording spectra at frequencies higher than 4000 cm–1, in the near-infrared region.  
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.3 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. Specific precautions are given in 6.5.1.

ABSTRACT
This practice establishes the standard techniques that are of general use in securing and analyzing samples in microgram quantities (microanalysis) by infrared spectrophotometry. These techniques include general microspectroscopy, analysis of gas chromatographic fractions, analysis of liquid chromatographic fractions, analysis of thin-layer chromatographic fractions, analysis of paper chromatographic fractions, analysis of gases evolved from a thermogravimetric analyzer, and infrared spectroscopy using a microscope.
SCOPE
1.1 This practice covers techniques that are of general use in securing and analyzing microgram quantities of samples by infrared spectrophotometric techniques. This practice makes repetition of description of specific techniques unnecessary in individual infrared methods.  
1.2 These recommendations are supplementary to Practices E168, E573, and E1252, which should be referred to for theory, general techniques of sample preparation, and calculations.

SIGNIFICANCE AND USE
4.1 This practice is intended for all infrared spectroscopists who are using dispersive instruments for qualitative or quantitative areas of analysis.  
4.2 The purpose of this practice is to set forth performance guidelines for testing instruments used in developing an analytical method. These guidelines can be used to compare an instrument in a specific application with the instrument(s) used in developing the method.  
4.3 An infrared procedure must include a description of the instrumentation and of the performance needed to duplicate the precision and accuracy of the method.
SCOPE
1.1 This practice covers the necessary information to qualify dispersive infrared instruments for specific analytical applications, and especially for methods developed by ASTM International.  
1.2 This practice is not to be used as a rigorous test of performance of instrumentation.  
1.3 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.  
1.4 This standard does not purport to address all of the safety problems, 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
This practice provides general guidelines for the practice of liquid chromatography or size exclusion chromatography coupled with infrared spectrometric detection and analysis (LC/IR, SEC/IR). This practice assumes that the chromatography involved is adequate to resolve a sample into discrete fractions. It is not the intention of this practice to instruct the user on how to perform liquid or size exclusion chromatography (LC or SEC).
SCOPE
1.1 This practice covers techniques that are of general use in qualitatively analyzing multicomponent samples by using a combination of liquid chromatography (LC) or size exclusion chromatography (SEC) with infrared (IR) spectrometric techniques. The sample mixture is separated into fractions by the chromatographic separation. These fractions are subsequently analyzed by an IR spectroscopic method.
1.2 Three different types of LC/IR techniques have been used to analyze samples (1, 2). These consist of eluent trapping (see Practices E334), flowcell and direct deposition. These are presented in the order that they were first used.
1.3 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.
1.4 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
This practice provides general guidelines for the proper practice of gas chromatography coupled with infrared spectrophotometric detection and analysis (GC/IR). This practice assumes that the chromatography involved in the practice is adequate to separate the compounds of interest. It is not the intention of this practice to instruct the user how to perform gas chromatography properly.
SCOPE
1.1 This practice covers techniques that are of general use in analyzing qualitatively multicomponent samples by using a combination of gas chromatography (GC) and infrared (IR) spectrophotometric techniques. The mixture is separated into its individual components by GC and then these individual components are analyzed by IR spectroscopy. Types of GC-IR techniques discussed include eluent trapping, flowcell, and eluite deposition.
1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.
1.3 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
This practice provides general guidelines for the practice of thermogravimetry coupled with infrared spectrometric detection and analysis (TGA/IR). This practice assumes that the thermogravimetry involved in the practice is proper. It is not the intention of this practice to instruct the user on proper thermogravimetric techniques. Please refer to Test Method E1131 for more information.
SCOPE
1.1 This practice covers techniques that are of general use in the qualitative analysis of samples by thermogravimetric analysis (TGA) coupled with infrared (IR) spectrometric techniques. The combination of these techniques is often referred to as TGA/IR.
1.2 A sample heated in a TGA furnace using a predetermined temperature profile typically undergoes one or more weight losses. Materials evolved during these weight losses are then analyzed using infrared spectroscopy to determine chemical identity. The analysis may involve collecting discrete evolved gas samples or, more commonly, may involve passing the evolved gas through a heated flowcell during the TGA experiment. The general techniques of TGA/IR and other corresponding techniques, such as TGA coupled with mass spectroscopy (TGA/MS), as well as, TGA, used in conjunction with GC/IR, are described in the referenced literature (1-4).  
1.3 Some thermal analysis instruments are designed to perform both thermogravimetric analysis and differential scanning calorimetry simultaneously. This type of instrument is sometimes called a simultaneous thermal analyzer (STA). The evolved gas analysis performed with an STA instrument (5) is similar to that with a TGA, and so, would be covered by this practice. With use of a simultaneous thermal analyzer, the coupled method typically is labeled STA/IR.
1.4 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.
1.5 This statement 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.

ABSTRACT
This guide presents the use of spectral searching by curve matching search algorithms for data recorded using mid-infrared spectroscopy. The methods described herein may be applicable to the use of these algorithms for other types of spectroscopic data, but each type of data search should be assessed separately. The purpose of this evaluation is the classification and, where possible, identification of the unknown. Spectral searching is intended as a screening method to assist the analyst, and is not an absolute identification technique, and hence, not intended to replace an expert in infrared spectroscopy and should not be used without suitable training. The Euclidean distance algorithm and the first derivative Euclidean distance algorithm are described and their use discussed. The theory and common assumptions made when using search algorithms are also discussed, along with guidelines for the use and interpretation of the search results.
SCOPE
1.1 Spectral searching is the process whereby a spectrum of an unknown material is evaluated against a library (database) of digitally recorded reference spectra. The purpose of this evaluation is classification of the unknown and, where possible, identification of the unknown. Spectral searching is intended as a screening method to assist the analyst and is not an absolute identification technique. Spectral searching is not intended to replace an expert in infrared spectroscopy. Spectral searching should not be used without suitable training.
1.2 The user of this document should be aware that the results of a spectral search can be affected by the following factors described in Section 5: (1) baselines, (2) sample purity, (3) Absorbance linearity (Beer’s Law), (4) sample thickness, (5) sample technique and preparation, (6) physical state of the sample, (7) wavenumber range, (8) spectral resolution, and (9) choice of algorithm.
1.2.1 Many other factors can affect spectral searching results.
1.3 The scope of this document is to provide a guide for the use of search algorithms for mid-infrared spectroscopy. The methods described herein may be applicable to the use of these algorithms for other types of spectroscopic data, but each type of data search should be assessed separately.
1.4 The Euclidean distance algorithm and the first derivative Euclidean distance algorithm are described and their use discussed. The theory and common assumptions made when using search algorithms are also discussed, along with guidelines for the use and interpretation of the search results.
1.5 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.

SIGNIFICANCE AND USE
This practice permits an analyst to compare the general performance of an instrument on any given day with the prior performance of an instrument. This practice is not necessarily meant for comparison of different instruments with each other even if the instruments are of the same type and model. This practice is not meant for comparison of the performance of one instrument operated under differing conditions.
SCOPE
1.1 This practice describes two levels of tests to measure the performance of laboratory Fourier transform mid-infrared (FT-MIR) spectrometers equipped with a standard sample holder used for transmission measurements.
1.2 This practice is not directly applicable to Fourier transform infrared (FT-IR) spectrometers equipped with various specialized sampling accessories such as flow cells or reflectance optics, nor to Fourier transform near-infrared (FT-NIR) spectrometers, nor to FT-IR spectrometers run in step scan mode.
1.2.1 If the specialized sampling accessory can be removed and replaced with a standard transmission sample holder, then this practice can be used. However, the user should recognize that the performance measured may not reflect that which is achieved when the specialized accessory is in use.
1.2.2 If the specialized sampling accessory cannot be removed, then it may be possible to employ a modified version of this practice to measure spectrometer performance. The user is referred to Guide E 1866 for a discussion of how these tests may be modified.
1.2.3 Spectrometer performance tests for FT-NIR spectrometers are described in Practice E 1944.
1.2.4 Performance tests for dispersive MIR instruments are described in Practice E 932.
1.2.5 For FT-IR spectrometers run in a step scan mode, variations on this practice and information provided by the instrument vendor should be used.

SIGNIFICANCE AND USE
Most commercial reflectometers and spectrophotometers with reflectance capability measure relative reflectance. The instrument reading is the ratio of the measured radiation reflected from the reference specimen to the measured radiation reflected by the test specimen. That ratio is dependent on specific instrument parameters.
National standardizing laboratories and some research laboratories measure reflectance on instruments calibrated from basic principles, thereby establishing a scale of absolute reflectance as described in CIE Publication No. 44 (5). These measurements are sufficiently difficult and of prohibitive cost that they are usually left to laboratories that specialize in them.
A standard that has been measured on an absolute scale could be used to transfer that scale to a reflectometer. While such procedures exist, the constraints placed on the mechanical properties restrict the suitability of some of the optical properties, especially those properties related to the geometric distribution of reflected radiation. Thus, reflectance factor standards that are sufficiently rugged or cleanable to use as permanent transfer standards, with the exception of the sintered PTFE standards, depart considerably from the perfect diffuser in the geometric distribution of reflected radiation.
The geometric distribution of reflected radiance from such standards is sufficiently diffuse that such a standard can provide a dependable calibration of a directional-hemispherical or certain directional-directional reflectometers. Although pressed powder standards are subject to contamination and breakage, the reflectance factor of pressed powder can be sufficiently reproducible from specimen to specimen from a given lot of powder to allow the assignment of absolute reflectance factor values to all of the powder in a lot.
Sintered PTFE materials exhibit sufficient reproducibility from within the same specimen after resurfacing or cleaning the specimen to allow the assign...
SCOPE
1.1 This practice covers procedures for the preparation and use of acceptable transfer standards for NIR spectrophotometers. Procedures for calibrating the reflectance factor of materials on an absolute basis are contained in CIE Publication No. 44 (9). Both the pressed powder samples and the sintered PTFE materials are used as transfer standards for such calibrations because they have very stable reflectance factors that are nearly constant with wavelength and because the distribution of flux resembles closely that from the perfect reflecting diffuser.  
1.2 The values stated in SI units are to be regarded as the standard. The values given in parentheses are for information only.  
1.3 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
This practice is intended for all infrared spectroscopists who are using dispersive instruments for qualitative or quantitative areas of analysis.
The purpose of this practice is to set forth performance guidelines for testing instruments used in developing an analytical method. These guidelines can be used to compare an instrument in a specific application with the instrument(s) used in developing the method.
An infrared procedure must include a description of the instrumentation and of the performnace needed to duplicate the precision and accuracy of the method.
SCOPE
1.1This practice covers the necessary information to qualify dispersive infrared instruments for specific analytical applications, and especially for methods developed by ASTM International.
1.2 This practice is not to be used as a rigorous test of performance of instrumentation.
1.3 This standard does not purport to address all of the safety problems, 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
Infrared spectroscopy is the most widely used technique for identifying organic and inorganic materials. This practice describes methods for the proper application of infrared spectroscopy.
SCOPE
1.1 This practice covers the spectral range from 4000 to 50 cm−1 and includes techniques that are useful for qualitative analysis of liquid-, solid-, and vapor-phase samples by infrared spectrometric techniques for which the amount of sample available for analysis is not a limiting factor. These techniques are often also useful for recording spectra at frequencies higher than 4000 cm–1, in the near-infrared region.
1.2 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. Specific precautions are given in 6.5.1.

SIGNIFICANCE AND USE
An OP/FT-IR monitor can, in principle, measure the concentrations of all IR-active gases and vapors in the atmosphere. Detailed descriptions of OP/FT-IR systems and the fundamental aspects of their operation are given in Guide E 1865 and the FT-IR Open-Path Monitoring Guidance Document. A method for processing OP/FT-IR data to obtain the concentrations of gases over a long, open path is given in Compendium Method TO-16. Applications of OP/FT-IR systems include monitoring for gases and vapors in ambient air, along the perimeter of an industrial facility, at hazardous waste sites and landfills, in response to accidental chemical spills or releases, and in workplace environments.
SCOPE
1.1 This practice covers procedures for using active open-path Fourier transform infrared (OP/FT-IR) monitors to measure the concentrations of gases and vapors in air. Procedures for choosing the instrumental parameters, initially operating the instrument, addressing logistical concerns, making ancillary measurements, selecting the monitoring path, acquiring data, analyzing the data, and performing quality control on the data are given. Because the logistics and data quality objectives of each OP/FT-IR monitoring program will be unique, standardized procedures for measuring the concentrations of specific gases are not explicitly set forth in this practice. Instead, general procedures that are applicable to all IR-active gases and vapors are described. These procedures can be used to develop standard operating procedures for specific OP/FT-IR monitoring applications.
1.2 This practice 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 practice to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.

SIGNIFICANCE AND USE
If ASTM Committee E13 has not specified an appropriate test procedure for a specific type of spectrophotometer, or if the sample specified by a Committee E13 procedure is incompatible with the intended spectrophotometer operation, then this guide can be used to develop practical performance tests.
4.1.1 For spectrophotometers which are equipped with permanent or semi-permanent sampling accessories, the test sample specified in a Committee E13 practice may not be compatible with the spectrophotometer configuration. For example, for FT-MIR instruments equipped with transmittance or IRS flow cells, tests based on polystyrene films are impractical. In such cases, these guidelines suggest means by which the recommended test procedures can be modified so as to be performed on a compatible test material.
4.1.2 For spectrophotometers used in process measurements, the choice of test materials may be limited due to process contamination and safety considerations. These guidelines suggest means of developing performance tests based on materials which are compatible with the intended use of the spectrophotometer.
Tests developed using these guidelines are intended to allow the user to compare the performance of a spectrophotometer on any given day with prior performance. The tests are intended to uncover malfunctions or other changes in instrument operation, but they are not designed to diagnose or quantitatively assess the malfunction or change. The tests are not intended for the comparison of spectrophotometers of different manufacture.
SCOPE
1.1 This guide covers basic procedures that can be used to develop spectrophotometer performance tests. The guide is intended to be applicable to spectrophotometers operating in the ultraviolet, visible, near-infrared and mid-infrared regions.
1.2 This guide is not intended as a replacement for specific practices such as Practices E 275, E 925, E 932, E 958, E 1421, or E 1683 that exist for measuring performance of specific types of spectrophotometers. Instead, this guide is intended to provide guidelines in how similar practices should be developed when specific practices do not exist for a particular spectrophotometer type, or when specific practices are not applicable due to sampling or safety concerns. This guide can be used to develop performance tests for on-line process spectrophotometers.
1.3 This guide describes univariate level zero and level one tests, and multivariate level A and level B tests which can be implemented to measure spectrophotometer performance. These tests are designed to be used as rapid, routine checks of spectrophotometer performance. They are designed to uncover malfunctions or other changes in instrument operation, but do not specifically diagnose or quantitatively assess the malfunction or change. The tests are not intended for the comparison of spectrophotometers of different manufacture.
1.4 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
This guide is intended for users of OP/FT-IR monitors. Applications of OP/FT-IR systems include monitoring for hazardous air pollutants in ambient air, along the perimeter of an industrial facility, at hazardous waste sites and landfills, in response to accidental chemical spills or releases, and in workplace environments.
SCOPE
1.1This guide covers active open-path Fourier transform infrared (OP/FT-IR) monitors and provides guidelines for using active OP/FT-IR monitors to obtain concentrations of gases and vapors in air.
1.2 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
This practice permits an analyst to compare the general performance of a laboratory instrument on any given day with the prior performance of that instrument. This practice is not intended for comparison of different instruments with each other, nor is it directly applicable to dedicated process FT-NIR analyzers. This practice requires the use of a check sample compatible with the instrument under test as described in 5.3.
SCOPE
1.1 This practice covers two levels of tests to measure the performance of laboratory Fourier transform near infrared (FT-NIR) spectrometers. This practice applies to the short-wave near infrared region, approximately 800 nm (12 500 cm -1) to 1100 nm (9090.91 cm -1); and the long-wavelength near infrared region, approximately 1100 nm (9090.91 cm -1) to 2500 nm (4000 cm -1). This practice is intended mainly for transmittance measurements of gases and liquids, although it is broadly applicable for reflectance measurements.
1.2 The values stated in SI units are to be regarded as standard.
1.3 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.

ABSTRACT
This practice establishes the standard techniques that are of general use in securing and analyzing samples in microgram quantities (microanalysis) by infrared spectrophotometry. These techniques include general microspectroscopy, analysis of gas chromatographic fractions, analysis of liquid chromatographic fractions, analysis of thin-layer chromatographic fractions, analysis of paper chromatographic fractions, analysis of gases evolved from a thermogravimetric analyzer, and infrared spectroscopy using a microscope.
SCOPE
1.1 This practice covers techniques that are of general use in securing and analyzing microgram quantities of samples by infrared spectrophotometric techniques. This practice makes repetition of description of specific techniques unnecessary in individual infrared methods.
1.2 These recommendations are supplementary to Practices E 168, E 573, and E 1252, which should be referred to for theory, general techniques of sample preparation, and calculations.

SIGNIFICANCE AND USE
These practices provide general guidelines for the good practice of internal reflection infrared spectroscopy.
SCOPE
1.1 These practices provide general recommendations covering the various techniques commonly used in obtaining internal reflection spectra., Discussion is limited to the infrared region of the electromagnetic spectrum and includes a summary of fundamental theory, a description of parameters that determine the results obtained, instrumentation most widely used, practical guidelines for sampling and obtaining useful spectra, and interpretation features specific for internal reflection.

SIGNIFICANCE AND USE
This practice provides general guidelines for the practice of liquid chromatography or size exclusion chromatography coupled with infrared spectrometric detection and analysis (LC/IR, SEC/IR). This practice assumes that the chromatography involved is adequate to resolve a sample into discrete fractions. It is not the intention of this practice to instruct the user on how to perform liquid or size exclusion chromatography (LC or SEC).
SCOPE
1.1 This practice covers techniques that are of general use in qualitatively analyzing multicomponent samples by using a combination of liquid chromatography (LC) or size exclusion chromatography (SEC) with infrared (IR) spectrometric techniques. The sample mixture is separated into fractions by the chromatographic separation. These fractions are subsequently analyzed by an IR spectroscopic method.
1.2 Three different types of LC/IR techniques have been used to analyze samples (1,)2. These consist of eluent trapping (see Practices E 334), flowcell and direct deposition. These are presented in the order that they were first used.
1.3 The values stated in SI units are to be regarded as standard.
1.4 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
This practice provides general guidelines for the proper practice of gas chromatography coupled with infrared spectrophotometric detection and analysis (GC/IR). This practice assumes that the chromatography involved in the practice is adequate to separate the compounds of interest. It is not the intention of this practice to instruct the user how to perform gas chromatography properly.
SCOPE
1.1 This practice covers techniques that are of general use in analyzing qualitatively multicomponent samples by using a combination of gas chromatography (GC) and infrared (IR) spectrophotometric techniques. The mixture is separated into its individual components by GC and then these individual components are analyzed by IR spectroscopy. Types of GC-IR techniques discussed include eluent trapping, flowcell, and eluite deposition.
1.2 The values stated in SI units are to be regarded as the standard. The values given in parentheses are for information only.
1.3 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
This practice provides general guidelines for the practice of thermogravimetry coupled with infrared spectrometric detection and analysis (TGA/IR). This practice assumes that the thermogravimetry involved in the practice is proper. It is not the intention of this practice to instruct the user on proper thermogravimetric techniques. Please refer to Test Method E 1131 for more information.
SCOPE
1.1 This practice covers techniques that are of general use in the qualitative analysis of samples by thermogravimetric analysis (TGA) coupled with infrared (IR) spectrometric techniques. The combination of these techniques is often referred to as TGA/IR.
1.2 A sample heated in a TGA furnace using a predetermined temperature profile typically undergoes one or more weight losses. Materials evolved during these weight losses are then analyzed using infrared spectroscopy to determine chemical identity. The analysis may involve collecting discrete evolved gas samples or, more commonly, may involve passing the evolved gas through a heated flowcell during the TGA experiment. The general techniques of TGA/IR and other corresponding techniques, such as TGA coupled with mass spectroscopy (TGA/MS), as well as, TGA, used in conjunction with GC/IR, are described in the referenced literature (1-4).
1.3 Some thermal analysis instruments are designed to perform both thermogravimetric analysis and differential scanning calorimetry simultaneously. This type of instrument is sometimes called a simultaneous thermal analyzer (STA). The evolved gas analysis performed with an STA instrument (5) is similar to that with a TGA, and so, would be covered by this practice. With use of a simultaneous thermal analyzer, the coupled method typically is labeled STA/IR.
1.4 The values stated in SI units are to be regarded as standard.
This statement 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
This practice permits an analyst to compare the general performance of an instrument on any given day with the prior performance of an instrument. This practice is not necessarily meant for comparison of different instruments with each other even if the instruments are of the same type and model. This practice is not meant for comparison of the performance of one instrument operated under differing conditions.
SCOPE
1.1 This practice describes two levels of tests to measure the performance of laboratory Fourier transform mid-infrared (FT-MIR) spectrometers equipped with a standard sample holder used for transmission measurements.
1.2 This practice is not directly applicable to FT-IR spectrometers equipped with various specialized sampling accessories such as flow cells or reflectance optics, nor to Fourier Transform Near-Infrared (FT-NIR) spectrometers, nor to FT-IR spectrometers run in step scan mode.
1.2.1 If the specialized sampling accessory can be removed and replaced with a standard transmission sample holder, then this practice can be used. However, the user should recognize that the performance measured may not reflect that which is achieved when the specialized accessory is in use.
1.2.2 If the specialized sampling accessory cannot be removed, then it may be possible to employ a modified version of this practice to measure spectrometer performance. The user is referred to Guide E 1866 for a discussion of how these tests may be modified.
1.2.3 Spectrometer performance tests for FT-NIR spectrometers are described in Practice E 1944.
1.2.4 Performance tests for dispersive MIR instruments are described in Practice E 932.
1.2.5 For FT-IR spectrometers run in a step scan mode, variations on this practice and information provided by the instrument vendor should be used.

SCOPE
1.1 These practices cover the techniques most often used in infrared quantitative analysis. Practices associated with the collection and analysis of data on a computer are included as well as practices that do not use a computer.
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. Specific hazard statements appear in Section 6 and Note A4.7, Note A4.11, and Note A5.6.

ABSTRACT
This guide presents the use of spectral searching by curve matching search algorithms for data recorded using mid-infrared spectroscopy. The methods described herein may be applicable to the use of these algorithms for other types of spectroscopic data, but each type of data search should be assessed separately. The purpose of this evaluation is the classification and, where possible, identification of the unknown. Spectral searching is intended as a screening method to assist the analyst, and is not an absolute identification technique, and hence, not intended to replace an expert in infrared spectroscopy and should not be used without suitable training. The Euclidean distance algorithm and the first derivative Euclidean distance algorithm are described and their use discussed. The theory and common assumptions made when using search algorithms are also discussed, along with guidelines for the use and interpretation of the search results.
SCOPE
1.1 Spectral searching is the process whereby a spectrum of an unknown material is evaluated against a library (database) of digitally recorded reference spectra. The purpose of this evaluation is classification of the unknown and, where possible, identification of the unknown. Spectral searching is intended as a screening method to assist the analyst and is not an absolute identification technique. Spectral searching is not intended to replace an expert in infrared spectroscopy. Spectral searching should not be used without suitable training.
1.2 The user of this document should be aware that the results of a spectral search can be affected by the following factors described in Section : (1) Baselines, (2) sample purity, (3) Absorbance linearity (Beers Law), (4) sample thickness, (5) sample technique and preparation,  (6) physical state of the sample, (7) wavenumber range, (8) spectral resolution, and  (9) choice of algorithm.
1.2.1 Many other factors can affect spectral searching results.
1.3 The scope of this document is to provide a guide for the use of search algorithms for mid-infrared spectroscopy. The methods described herein may be applicable to the use of these algorithms for other types of spectroscopic data, but each type of data search should be assessed separately.
1.4 The Euclidean distance algorithm and the first derivative Euclidean distance algorithm are described and their use discussed. The theory and common assumptions made when using search algorithms are also discussed, along with guidelines for the use and interpretation of the search results.

SCOPE
1.1 These practices provide general recommendations covering the various techniques commonly used in obtaining internal reflection spectra.    Discussion is limited to the infrared region of the electromagnetic spectrum and includes a summary of fundamental theory, a description of parameters that determine the results obtained, instrumentation most widely used, practical guidelines for sampling and obtaining useful spectra, and interpretation features specific for internal reflection.

SCOPE
1.1 These practices provide general recommendations covering the various techniques commonly used in obtaining internal reflection spectra.    Discussion is limited to the infrared region of the electromagnetic spectrum and includes a summary of fundamental theory, a description of parameters that determine the results obtained, instrumentation most widely used, practical guidelines for sampling and obtaining useful spectra, and interpretation features specific for internal reflection.

SCOPE
1.1 This practice covers techniques that are of general use in securing and analyzing microgram quantities of samples by infrared spectrophotometric techniques. This practice makes repetition of description of specific techniques unnecessary in individual infrared methods.
1.2 These recommendations are supplementary to Practices E168, E573, and E1252, which should be referred to for theory, general techniques of sample preparation, and calculations.