Spectral mapping, a personal and historical account of an adventure in multivariate data analysis
Spectral mapping is a factorial method of multivariate data analysis that was developed around 1975 in the pharmacological research laboratory of Janssen Pharmaceutica. It has been applied in diverse fields of biology and economics where tabulated data are obtained which are defined on ratio scales....
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| Published in | Chemometrics and intelligent laboratory systems Vol. 77; no. 1; pp. 215 - 223 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
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Elsevier B.V
28.05.2005
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| Abstract | Spectral mapping is a factorial method of multivariate data analysis that was developed around 1975 in the pharmacological research laboratory of Janssen Pharmaceutica. It has been applied in diverse fields of biology and economics where tabulated data are obtained which are defined on ratio scales. The approach has provided a few instances in which useful information was obtained that would be hard to get from bivariate analysis or from “eyeballing” of the raw data. Basically, the approach consists of logarithmic transformation and double centering of the data, factorization of the resulting cross-products matrix and a biplot of the resulting factor scores and loadings. Weighting by the marginal row and column sums of the original data can be applied in order to reduce the leverage of less important row and column items. This paper describes how the approach has fared over the past 30 years from a personal perspective. |
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| AbstractList | Spectral mapping is a factorial method of multivariate data analysis that was developed around 1975 in the pharmacological research laboratory of Janssen Pharmaceutica. It has been applied in diverse fields of biology and economics where tabulated data are obtained which are defined on ratio scales. The approach has provided a few instances in which useful information was obtained that would be hard to get from bivariate analysis or from “eyeballing” of the raw data. Basically, the approach consists of logarithmic transformation and double centering of the data, factorization of the resulting cross-products matrix and a biplot of the resulting factor scores and loadings. Weighting by the marginal row and column sums of the original data can be applied in order to reduce the leverage of less important row and column items. This paper describes how the approach has fared over the past 30 years from a personal perspective. |
| Author | Lewi, Paul J. |
| Author_xml | – sequence: 1 givenname: Paul J. surname: Lewi fullname: Lewi, Paul J. email: plewi@prdebe.jnj.com organization: Center for Molecular Design, Janssen Pharmaceutica, Antwerpsesteenweg 37, B-2350 Vosselaar, Belgium |
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| CitedBy_id | crossref_primary_10_1146_annurev_statistics_042720_124436 crossref_primary_10_4236_ajps_2013_411277 crossref_primary_10_3389_fmicb_2021_727398 crossref_primary_10_1214_22_STS880 crossref_primary_10_1007_s11004_018_9754_x |
| Cites_doi | 10.1103/PhysRev.76.769 10.2307/1403053 10.1111/j.0006-341X.2003.00130.x 10.1016/0169-7439(94)85039-9 10.1126/science.286.5439.531 10.1111/j.1600-0498.1964.tb00285.x 10.1016/0169-7439(89)80007-3 10.1016/0169-7439(95)80037-A 10.1093/biomet/58.3.453 10.1016/0166-3542(91)90001-8 |
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| Keywords | Spectral map analysis Spectral mapping Pharmacology Biplot History Multivariate data analysis |
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| References | Lewi (bib10) 1976; 26 Kolodkine (bib18) 1963 Goodman (bib31) 1986; 54 Lewi (bib21) 1999 Lewi (bib22) 1995; 28 P.J. Peeters, H.W. Goehlmann, L. Wouters, L. Bijnens, P. Lewi, Transcriptional Response to Corticotropin-Releasing Factor in AtT-20 Cells; Use of Spectral Map Analysis for Microarray Data, Poster, presented at the 21st Chemometrics Symposium, Amsterdam, May 7, 2004. Lewi (bib26) 1992 Herring (bib15) 1964 Feynman (bib19) 1949; 76 Lewi (bib13) 1998 Lewi (bib27) 1984; 5 Nicolas d'Oresmes, Tractatus de latitudinibus formarum, ±1350, Cited by: Maier A., An der Grenze der Scholastik und Naturwissenschaft, Storia e Letteratura, Roma, 1952, pp. 356–384. Caillezet, Pagès (bib6) 1976 Dunteman (bib7) 1989 Nielsen (bib17) 1963; 9 Andries, Dewindt, Snoeks, Willebrords, Stockbroeckx, Lewi (bib23) 1991; 16 Lewi (bib25) 1986; 21 Descartes (bib29) 1637 Kazmierczak (bib32) 1985; 33 Benzécri (bib4) 1973 Lewi (bib11) 1989; 5 Tufte (bib28) 1983 Gabriel (bib5) 1971; 58 Jolicoeur, Mosimann (bib14) 1960; 24 Kendall (bib2) 1975 Fechner (bib9) 1980 Thurstone (bib37) 1935 Lewi (bib20) 1999 M. Greenacre, J. Aitchison, Biplots of compositional data, Abstract, Conference on Correspondence Analysis and Related Methods (CARME 2003), Barcelona, June 28–July 3, 2003. Golub, Slonim, Tamayo, Huard, Gaasenbeek, Mesirov, Coller, Lok, Downing, Caligiuri, Bloomfield, Lander (bib34) 1999; 286 Lichtenberg (bib16) 1775; vol. 1 Wouters, Goehlmann, Bijnens, Kass, Molenberghs, Lewi (bib35) 2003; 59 P.J. Lewi, Datascope, An Interactive program for multivariate data analysis, 5787 FAE(F), Janssen Pharmaceutica N.V., IBM licensed material, Program description and operations manual, 1979. Oldroyd (bib38) 1986 Vandeginste (bib39) 1994; 25 K.E. Iverson, APL in exposition, IBM Scientific Center, Data Processing Division, Techn. Report 320-3010, 1972. Lewi (bib12) 1995 G. Lacourly, L. Lebart, Analyse multidimensionelle interactive d'un ensemble de données, Rapport Techn. CEGOS Informatique et CREDOC, 1974. Janssen, Niemegeers, Schellekens (bib1) 1965; 15 10.1016/j.chemolab.2004.07.010_bib33 Vandeginste (10.1016/j.chemolab.2004.07.010_bib39) 1994; 25 Lewi (10.1016/j.chemolab.2004.07.010_bib11) 1989; 5 Nielsen (10.1016/j.chemolab.2004.07.010_bib17) 1963; 9 Descartes (10.1016/j.chemolab.2004.07.010_bib29) 1637 Lichtenberg (10.1016/j.chemolab.2004.07.010_bib16) 1775; vol. 1 10.1016/j.chemolab.2004.07.010_bib30 Jolicoeur (10.1016/j.chemolab.2004.07.010_bib14) 1960; 24 Lewi (10.1016/j.chemolab.2004.07.010_bib13) 1998 Gabriel (10.1016/j.chemolab.2004.07.010_bib5) 1971; 58 Benzécri (10.1016/j.chemolab.2004.07.010_bib4) 1973 Lewi (10.1016/j.chemolab.2004.07.010_bib22) 1995; 28 Wouters (10.1016/j.chemolab.2004.07.010_bib35) 2003; 59 Fechner (10.1016/j.chemolab.2004.07.010_bib9) 1980 Lewi (10.1016/j.chemolab.2004.07.010_bib12) 1995 Feynman (10.1016/j.chemolab.2004.07.010_bib19) 1949; 76 10.1016/j.chemolab.2004.07.010_bib36 Lewi (10.1016/j.chemolab.2004.07.010_bib10) 1976; 26 Lewi (10.1016/j.chemolab.2004.07.010_bib27) 1984; 5 10.1016/j.chemolab.2004.07.010_bib3 Kendall (10.1016/j.chemolab.2004.07.010_bib2) 1975 10.1016/j.chemolab.2004.07.010_bib24 Golub (10.1016/j.chemolab.2004.07.010_bib34) 1999; 286 Kazmierczak (10.1016/j.chemolab.2004.07.010_bib32) 1985; 33 Lewi (10.1016/j.chemolab.2004.07.010_bib20) 1999 Kolodkine (10.1016/j.chemolab.2004.07.010_bib18) 1963 Caillezet (10.1016/j.chemolab.2004.07.010_bib6) 1976 Herring (10.1016/j.chemolab.2004.07.010_bib15) 1964 10.1016/j.chemolab.2004.07.010_bib8 Goodman (10.1016/j.chemolab.2004.07.010_bib31) 1986; 54 Oldroyd (10.1016/j.chemolab.2004.07.010_bib38) 1986 Dunteman (10.1016/j.chemolab.2004.07.010_bib7) 1989 Andries (10.1016/j.chemolab.2004.07.010_bib23) 1991; 16 Janssen (10.1016/j.chemolab.2004.07.010_bib1) 1965; 15 Lewi (10.1016/j.chemolab.2004.07.010_bib26) 1992 Tufte (10.1016/j.chemolab.2004.07.010_bib28) 1983 Lewi (10.1016/j.chemolab.2004.07.010_bib25) 1986; 21 Lewi (10.1016/j.chemolab.2004.07.010_bib21) 1999 Thurstone (10.1016/j.chemolab.2004.07.010_bib37) 1935 |
| References_xml | – volume: 5 start-page: 44 year: 1984 end-page: 46 ident: bib27 article-title: Picturing the pharmaceutical environment by Spectramap publication-title: Pharm. Int. contributor: fullname: Lewi – year: 1964 ident: bib15 article-title: Outline of a Theory of the Light Sense contributor: fullname: Herring – year: 1935 ident: bib37 article-title: The Vectors of Mind contributor: fullname: Thurstone – start-page: 149 year: 1999 end-page: 162 ident: bib21 article-title: Resonance as a unifying principle between the observer and the observed publication-title: The Blue Book: Metadebates contributor: fullname: Lewi – volume: 21 start-page: 155 year: 1986 end-page: 162 ident: bib25 article-title: Analysis of biological activity profiles by Spectramap publication-title: Eur. J. Med. 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J. Med. Chem. contributor: fullname: Lewi – year: 1637 ident: 10.1016/j.chemolab.2004.07.010_bib29 contributor: fullname: Descartes – volume: 33 start-page: 13 year: 1985 ident: 10.1016/j.chemolab.2004.07.010_bib32 article-title: Analyse logarithmique. Deux examples d'application publication-title: Rev. Stat. Appl. contributor: fullname: Kazmierczak – volume: 9 start-page: 219 year: 1963 ident: 10.1016/j.chemolab.2004.07.010_bib17 article-title: The history of the Herzsprung–Russell diagram publication-title: Centaurus doi: 10.1111/j.1600-0498.1964.tb00285.x contributor: fullname: Nielsen – volume: 5 start-page: 105 year: 1989 ident: 10.1016/j.chemolab.2004.07.010_bib11 article-title: Spectral map analysis. Factorial analysis of contrasts, especially from log ratios publication-title: Chemometr. Intell. Lab. Syst. doi: 10.1016/0169-7439(89)80007-3 contributor: fullname: Lewi – year: 1980 ident: 10.1016/j.chemolab.2004.07.010_bib9 contributor: fullname: Fechner – volume: 26 start-page: 1295 year: 1976 ident: 10.1016/j.chemolab.2004.07.010_bib10 article-title: Spectral Mapping, a technique for classifying biological activity profiles of chemical compounds publication-title: Arzneim. Forsch. (Drug Res.) contributor: fullname: Lewi – year: 1975 ident: 10.1016/j.chemolab.2004.07.010_bib2 contributor: fullname: Kendall – volume: 28 start-page: 23 year: 1995 ident: 10.1016/j.chemolab.2004.07.010_bib22 article-title: Pattern Recognition, reflections from a chemometric point of view publication-title: Chemometr. Intell. Lab. 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| Title | Spectral mapping, a personal and historical account of an adventure in multivariate data analysis |
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