ASTM E2310-04(2009)
(Guide)Standard Guide for Use of Spectral Searching by Curve Matching Algorithms with Data Recorded Using Mid-Infrared Spectroscopy
Standard Guide for Use of Spectral Searching by Curve Matching Algorithms with Data Recorded Using Mid-Infrared Spectroscopy
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.
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Designation: E2310 − 04(Reapproved 2009)
Standard Guide for
Use of Spectral Searching by Curve Matching Algorithms
1
with Data Recorded Using Mid-Infrared Spectroscopy
This standard is issued under the fixed designation E2310; the number immediately following the designation indicates the year of
original adoption or, in the case of revision, the year of last revision. A number in parentheses indicates the year of last reapproval. A
superscript epsilon (´) indicates an editorial change since the last revision or reapproval.
1. Scope 2. Referenced Documents
2
2.1 ASTM Standards:
1.1 Spectral searching is the process whereby a spectrum of
E131 Terminology Relating to Molecular Spectroscopy
an unknown material is evaluated against a library (database)
E334 Practice for General Techniques of Infrared Micro-
of digitally recorded reference spectra. The purpose of this
analysis
evaluation is classification of the unknown and, where
E573 Practices for Internal Reflection Spectroscopy
possible, identification of the unknown. Spectral searching is
E1252 Practice for General Techniques for Obtaining Infra-
intended as a screening method to assist the analyst and is not
red Spectra for Qualitative Analysis
an absolute identification technique. Spectral searching is not
E1642 Practice for General Techniques of Gas Chromatog-
intended to replace an expert in infrared spectroscopy. Spectral
raphy Infrared (GC/IR) Analysis
searching should not be used without suitable training.
E2105 Practice for General Techniques of Thermogravimet-
1.2 The user of this document should be aware that the ric Analysis (TGA) Coupled With Infrared Analysis
results of a spectral search can be affected by the following (TGA/IR)
E2106 Practice for General Techniques of Liquid
factors described in Section 5: (1) baselines, (2) sample purity,
Chromatography-Infrared (LC/IR) and Size Exclusion
(3) Absorbance linearity (Beer’s Law), (4) sample thickness,
Chromatography-Infrared (SEC/IR) Analyses
(5) sample technique and preparation, (6) physical state of the
sample, (7) wavenumber range, (8) spectral resolution, and (9)
3. Terminology
choice of algorithm.
3.1 Definitions—For general definitions of terms and
1.2.1 Many other factors can affect spectral searching re-
symbols, refer to Terminology E131.
sults.
3.1.1 Euclidean distance algorithm—the Euclidean distance
1.3 The scope of this document is to provide a guide for the
algorithm measures the Euclidean distance between each
use of search algorithms for mid-infrared spectroscopy. The
library spectrum and the unknown spectrum by treating the
methods described herein may be applicable to the use of these
spectra as normalized vectors. The closeness of the match, or
algorithms for other types of spectroscopic data, but each type hit quality index (HQI), is calculated from the square root of
of data search should be assessed separately. thesumofthesquaresofthedifferencebetweenthevectorsfor
the unknown spectrum and each library spectrum.
1.4 TheEuclideandistancealgorithmandthefirstderivative
3.1.2 first derivative Euclidean distance algorithm—in the
Euclidean distance algorithm are described and their use
first derivative Euclidean distance algorithm the Euclidean
discussed. The theory and common assumptions made when
distance is also computed, except the derivative of each
using search algorithms are also discussed, along with guide-
spectrum is calculated prior to the Euclidean distance calcula-
lines for the use and interpretation of the search results.
tion.
1.5 The values stated in SI units are to be regarded as
3.1.3 hit quality index (HQI)—a table which ranks the
standard. No other units of measurement are included in this
library spectra in the database according to their hit quality
standard.
values (see 7.5).
3.1.4 hit quality value—the spectral search software com-
pares each spectrum in the database to that of the unknown and
1
This guide is under the jurisdiction of ASTM Committee E13 on Molecular
Spectroscopy and Separation Science and is the direct responsibility of Subcom-
2
mittee E13.03 on Infrared and Near Infrared Spectroscopy. For referenced ASTM standards, visit the ASTM website, www.astm.org, or
Current edition approved March 1, 2009. Published March 2009. Originally contact ASTM Customer Service at service@astm.org. For Annual Book of ASTM
approved in 2004. Last previous edition approved in 2004 as E2310 – 04. DOI: Standards volume information, refer to the standard’s Document Summary page on
10.1520/E2310-04R09. the ASTM website.
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959. United States
1
---------------------- Page: 1 ----------------------
E2310 − 04 (2009)
assigns a numeric value for each library entry demonstrating over the new range before an accurate comparis
...
This document is not an ASTM standard and is intended only to provide the user of an ASTM standard an indication of what changes have been made to the previous version. Because
it may not be technically possible to adequately depict all changes accurately, ASTM recommends that users consult prior editions as appropriate. In all cases only the current version
of the standard as published by ASTM is to be considered the official document.
Designation:E2310–04 Designation:E2310–04(Reapproved2009)
Standard Guide for
Use of Spectral Searching by Curve Matching Algorithms
1
with Data Recorded Using Mid-iInfrared Spectroscopy
This standard is issued under the fixed designation E 2310; the number immediately following the designation indicates the year of
original adoption or, in the case of revision, the year of last revision. A number in parentheses indicates the year of last reapproval. A
superscript epsilon (´) indicates an editorial change since the last revision or reapproval.
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, 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 TheEuclideandistancealgorithmandthefirstderivativeEuclideandistancealgorithmaredescribedandtheirusediscussed.
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
2
2.1 ASTM Standards:
E 131 Terminology Relating to Molecular Spectroscopy
E 334 Practice for General Techniques of Infrared Microanalysis
E 573 Practices for Internal ReflectanceReflection Spectroscopy
E 1252 Practice for GeneralTechniques of Qualitative InfraredAnalysis Practice for GeneralTechniques for Obtaining Infrared
Spectra for Qualitative Analysis
E 1642 Practice for General Techniques of Gas Chromatography Infrared (GC/IR) Analysis
E 2105 Practice for General Techniques of ThermogravimetricAnalysis (TGA) Coupled withWith InfraredAnalysis (TGA/IR)
E 2106 PracticeforGeneralTechniquesofLiquidChromatography—-Infrared(LC/IR)andSizeExclusionChromatography—-
Infrared (SEC/IR) Analyses
3. Terminology
3.1 Definitions—For general definitions of terms and symbols, refer to Terminology E 131.
3.1.1 Euclidean distance algorithm—the Euclidean distance algorithm measures the Euclidean distance between each library
spectrum and the unknown spectrum by treating the spectra as normalized vectors.The closeness of the match, or hit quality index
(HQI), is calculated from the square root of the sum of the squares of the difference between the vectors for the unknown spectrum
and each library spectrum.
1
This guide is under the jurisdiction of ASTM Committee E13 on Molecular Spectroscopy and is the direct responsibility of Subcommittee E13.03 on Infrared
Spectroscopy.
Current edition approved Feb. 1, 2004. Published Feb. 2004.
1
Precision and Bias This guide is under the jurisdiction of ASTM Committee E13 on Molecular Spectroscopy and Separation Science and is the direct responsibility of
Subcommittee E13.03 on Infrared and Near Infrared Spectroscopy.
Current edition approved March 1, 2009. Published March 2009. Originally approved in 2004. Last previous edition approved in 2004 as E 2310 – 04.
2
For referencedASTM standards, visit theASTM website, www.astm.org, or contactASTM Customer Service at service@astm.org. For Annual Book of ASTM Standards
volume information, refer to the standard’s Document Summary page on the ASTM website.
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959, United States.
1
---------------------- Page: 1 ----------------------
E2310–04 (2009)
3.1.2 first derivat
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