ASTM E2310 - 04(2009)

    Standard Guide for Use of Spectral Searching by Curve Matching Algorithms with Data Recorded Using Mid-Infrared Spectroscopy

    Active Standard ASTM E2310 | Developed by Subcommittee: E13.03

    Book of Standards Volume: 03.06


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    ASTM E2310

    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.

    This abstract is a brief summary of the referenced standard. It is informational only and not an official part of the standard; the full text of the standard itself must be referred to for its use and application. ASTM does not give any warranty express or implied or make any representation that the contents of this abstract are accurate, complete or up to date.

    1. 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 (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.

    1.5 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard.


    2. Referenced Documents (purchase separately) The documents listed below are referenced within the subject standard but are not provided as part of the standard.

    ASTM Standards

    E131 Terminology Relating to Molecular Spectroscopy

    E334 Practice for General Techniques of Infrared Microanalysis

    E573 Practices for Internal Reflection Spectroscopy

    E1252 Practice for General Techniques for Obtaining Infrared Spectra for Qualitative Analysis

    E1642 Practice for General Techniques of Gas Chromatography Infrared (GC/IR) Analysis

    E2105 Practice for General Techniques of Thermogravimetric Analysis (TGA) Coupled With Infrared Analysis (TGA/IR)

    E2106 Practice for General Techniques of Liquid Chromatography-Infrared (LC/IR) and Size Exclusion Chromatography-Infrared (SEC/IR) Analyses


    ICS Code

    ICS Number Code 71.040.50 (Physicochemical methods of analysis)

    UNSPSC Code

    UNSPSC Code


    DOI: 10.1520/E2310-04R09

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