Abstract
In this initial chapter, concepts and terms related to qualitative chemical analysis are outlined and discussed. Chemical identification is defined as assigning an analyte to one from known chemical compounds or a group/class of compounds. General principles for identification through the use of chemical tests and instrumental measurements are formulated. Qualitative analytical procedures and approaches to implement them are classified. Components of identification procedures are further described. Objects for identification such as compounds, substances, and analyzed samples are discussed in great detail, including identifiers of the objects. Known chemical substances, which amount to more than 110 million entities, are statistically reviewed. Finally, two key metrological issues, traceability in identification operations and qualitative scale of measurements, are discussed.
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Notes
- 1.
Different properties of chemical substances are usually correlated. So mismatch in one property for a pair of compounds will lead to a difference in plenty of other properties. On the contrary, the match in a few properties (but not the only one) between an analyte and the compound A will probably result in (a) matching all others, and (b) difference from those of other compounds, followed by (c) reliable identification of an analyte as A.
For negative identification of a target, a mismatch rather than a match in properties should be proved.
- 2.
Consideration of physical quantities as continuous ones is an approximation ignoring the discrete structure of matter and quantum effects. So they can be more properly named “quasi-continuous quantities”.
References
Currie LA (1995) Nomenclature in evaluation of analytical methods, including detection and quantification capabilities (IUPAC Recommendations 1995). Pure Appl Chem 67:1699–1723
Komar’ NP (1955) Basics of qualitative chemical analysis. Book 1: Ionic equilibria (In Russian). Kharkov University Publisher, Kharkov
Ellison SLR, Gregory S, Hardcastle WA (1998) Quantifying uncertainty in qualitative analysis. Analyst 123:1155–1161
Hartstra J, Franke JP, De Zeeuw RA (2000) How to approach substance identification in qualitative bioanalysis. J Chromatogr B 739:125–137
Valcárcel M, Cárdenas S, Gallego M (2000) Qualitative analysis revisited. Crit Rev Anal Chem 30:345–361
Bethem R, Boison J, Gale J, Heller D, Lehotay S, Loo J, Musser S, Price P, Stein S (2003) Establishing the fitness for purpose of mass spectrometric methods. J Am Soc Mass Spectrom 14:528–541
Ríos A, Barceló D, Buydens L, Cárdenas S, Heydorn K, Karlberg B, Klemm K, Lendl B, Milman B, Neidhart B, Stephany R, Townshend A, Valcárcel M, Zschunke A (2003) Quality assurance of qualitative analysis in the framework of ‘MEQUALAN’ European project. Accred Qual Assur 8:68–77
De Zeeuw RA (2004) Substance identification: the weak link in analytical toxicology. J Chromatogr B 811:3–12
Lehotay SJ, Mastovska K, Amirav A, Fialkov AB, Martos PA, de Kok A, Fernández-Alba AR (2008) Identification and confirmation of chemical residues in food by chromatography-mass spectrometry and other techniques. Trends Anal Chem 27:1070–1090
Modern qualitative analysis (2005) Trends Anal Chem 24:461–555
Commission Decision 2002/657/EC, August 12, 2002, implementing Council Directive 96/23/EC concerning the performance of analytical methods and interpretation of results (2002) Off J Eur Commun L 221:8–36
Valcárcel M, Cárdenas S, Barceló D, Buydens L, Heydorn K, Karlberg B, Klemm K, Lendl B, Milman B, Neidhart B, Ríos A, Stephany R, Townshend A, Zschunke A (2002) Metrology of qualitative chemical analysis. Report EUR 20605. EC, Luxembourg
Milman BL, Konopelko LA (2000) Identification of chemical substances by testing and screening of hypotheses. I. General. Fresenius J Anal Chem 367:621–628
Milman BL, Kovrizhnych MA (2000) Identification of chemical substances by testing and screening of hypotheses. II. Determination of impurities in n-hexane and naphthalene. Fresenius J Anal Chem 367:629–634
Milman BL (2002) A Procedure for decreasing uncertainty in the identification of chemical compounds based on their literature citation and cocitation. Two case studies. Anal Chem 74:1484–1492
Mil'man BL, Konopel'ko LA (2004) Uncertainty of qualitative chemical analysis: general methodology and binary test methods. J Anal Chem 59:1128–1141
Milman BL (2005) Identification of chemical compounds. Trends Anal Chem 24:493–508
Milman BL (2005) Literature-based generation of hypotheses on chemical composition using database co-occurrence of chemical compounds. J Chem Inf Model 45:1153–1158
Milman BL (2008) Introduction to chemical identification (In Russian). VVM, Saint Petersburg
Princeton University WordNet. http://wordnetweb.princeton.edu/perl/webwn?s=identify. Accessed 11 Oct 2009
Valcárcel M, Cárdenas S, Simonet BM, Carrillo-Carrión C (2007) Principles of qualitative analysis in the chromatographic context. J Chromatogr A 1158:234–240
Kunze UR, Schwedt G (1996) Grundlagen der qualitativen und quantitativen Analyse (In German). Georg Thieme, Stuttgart
Otto M (2000) Analytische Chemie. Wiley-VCH, Weinheim
Zolotov YA, Ivanov VM, Amelin VG (2002) Chemical test methods of analysis. Elsevier, Amsterdam
Bentley KW (1963) Elucidation of organic structures by physical and chemical methods. Wiley, New York
Eggins BR (2002) Chemical sensors and biosensors. Wiley, Chichester
Guide to the expression of uncertainty in measurement (1993) ISO, Geneva
NIH PubChem. http://pubchem.ncbi.nlm.nih.gov. Accessed 11 October 2009
Compendium of Pesticide Common Names. http://www.alanwood.net/pesticides/index.html. Accessed 11 Oct 2009
Banks JE (1976) Naming organic compounds: a programmed introduction to organic chemistry. Saunders, Philadelphia PA
IUPAC Recommendations on organic and biochemical nomenclature, symbols and terminology etc. http://www.chem.qmul.ac.uk/iupac. Accessed 11 Oct 2009
Roeges NPG, De Moor MO. A simple guide to the nomenclature in organic chemistry. www.kahosl.be/site/index.php?p=/nl/downloads/1615/orgnompdf. Accessed 21 Oct 2010
ChemIndustry.com. http://www.chemindustry.com. Accessed 11 Oct 2009
CAS Registry. http://www.cas.org/expertise/cascontent/registry/regsys.html. Accessed 12 Oct 2009
Weininger D (1988) SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 28:31–36
OpenSMILES http://www.opensmiles.org. Accessed 12 Oct 2009
The IUPAC international chemical identifier (InChI). http://www.iupac.org/inchi. Accessed 12 Oct 2009
Standard ASTM E204 – 98(2007) Standard practices for identification of material by infrared absorption spectroscopy, using the ASTM coded band and chemical classification index. http://www.astm.org/Standards/E204.htm. Accessed 25 April 2010
Van Deursen R, Reymond JJ (2007) Chemical space travel. ChemMedChem 2:636–640. doi:10.1002/cmdc.200700021
Dobson CM (2004) Chemical space and biology. Nature 432:824–828
Ertl P (2003) Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups. J Chem Inf Comput Sci 43:374–380
BioSolveIT http://www.biosolveit.de/datasets. Accessed 11 Oct 2009
CAS Registry Number and Substance Counts. http://www.cas.org/cgi-bin/cas/regreport.pl. Accessed 11 Oct 2009
CAS Chemlist. http://www.cas.org/expertise/cascontent/regulated/index.html. Accessed 12 Oct 2009
King B (1997) Metrology and analytical chemistry: bridging the cultural gap. Metrologia 34:41–47
Kipphardt H, Matschat R, Panne U (2008) Metrology in chemistry – a rocky road. Microchim Acta 162:35–41
International vocabulary of metrology. Basic and general concepts and associated terms (VIM) (2008). Joint Committee for Guides in Metrology. http://www.bipm.org/utils/common/documents/jcgm/JCGM_200_2008.pdf. Accessed 25 April 2010
King B (2000) The practical realization of the traceability of chemical measurements standards. Accred Qual Assur 5:429–436
Unit of amount of substance (mole). http://www.bipm.org/en/si/base_units/mole.html. Accessed 25 April 2010
King B (2001) Meeting the measurement uncertainty and traceability requirements of ISO/IEC standard 17025 in chemical analysis. Fresenius J Anal Chem 371:714–720
EURACHEM/CITAC Guide: Traceability in Chemical Measurement (2003). http://www.measurementuncertainty.org/mu/EC_Trace_2003_print.pdf. Accessed 12 Oct 2009
Pfanzagl J (1971) Theory of Measurement. Physical-Verlag, Wursburg-Wien
Forsum U, Hallander HO, Kallner A, Karlsson D (2005) The impact of qualitative analysis in laboratory medicine. Trends Anal Chem 24:546–555
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Milman, B.L. (2011). Principles of Identification. In: Chemical Identification and its Quality Assurance. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-15361-7_1
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DOI: https://doi.org/10.1007/978-3-642-15361-7_1
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