Chemometric discrimination of unfractionated plant extracts analyzed by electrospray mass spectrometry

Phytochemistry

Volumn 62, Issue 6, 2003, Pages 859-863

  Goodacre, Royston ^a   York, Emma V ^a   Heald, James K ^a   Scott, Ian M ^a  

^a ABERYSTWYTH UNIVERSITY   (United Kingdom)

Author keywords

Convolvulaceae; Electrospray ionization mass spectrometry; Genetic programming; Japanese Morning Glory; Metabolic fingerprinting; Neural networks; Pharbitis nil

Indexed keywords

PLANT EXTRACT;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMOMETRIC ANALYSIS; HIGHER PLANT; MASS SPECTROMETRY; PHARBITIS NIL; PHYTOCHEMISTRY; PLANT LEAF; PLANT METABOLISM;

CONVOLVULACEAE; IPOMOEA; IPOMOEA NIL; PHARBITIS NIL;

EID: 0037370292     PISSN: 00319422     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0031-9422(02)00718-5     Document Type: Article

References (31)

1. Aranibar, N., Singh, B.K., Stockton, G.W., Ott, K.-H., 2001. Automated mode-of-action detection by metabolic profiling. Biochem. Biophys. Res. Comm. 286, 150-155.
2. Beavis, R.C., Colby, S.M., Goodacre, R., Harrington, P.B., Reilly, J.P., Sokolow, S., Wilkerson, C.W., 2000. Artificial intelligence and expert systems in mass spectrometry. In: Meyers, R.A. (Ed.), Encyclopedia of Analytical Chemistry. John Wiley, Chichester, UK, pp. 11558-11597.
3. Bishop, C.M., 1995. Neural Networks for Pattern Recognition. Clarendon Press, Oxford.
4. Cole, R.B. (Ed.), 1997. Electrospray Ionization Mass Spectrometry. Wiley, New York.
5. Durdan, S.F., Herbert, R.J., Rogers, H.J., Francis, D., 2000. The determination time of the carpel whorl is differentially sensitive to carbohydrate supply in Pharbitis nil. Plant Physiol. 123, 189-200.
6. Ellis, D.I., Broadhurst, D., Kell, D.B., Rowland, J.J., Goodacre, R., 2002. Rapid and quantitative detection of the microbial spoilage of meat using FT-IR spectroscopy and machine learning. Appl. Env. Microbiol. 68, 2822-2828.
7. Eshuis, W., Kistemaker, P.G., Meuzelaar, H.L.C., 1977. Some numerical aspects of reproducibility and specificity. In: Jones, C.E.R., Cramers, C.A. (Eds.), Analytical Pyrolysis. Elsevier, Amsterdam, pp. 151-156.
8. Everitt, B.S., 1993. Cluster Analysis. Edward Arnold, London.
9. Favretto, D., Piovan, A., Filippini, R., Caniato, R., 2001. Monitoring the production yields of vincristine and vinblastine in Catharanthus roseus from somatic embryogenesis. Semiquantitative determination by flow-injection electrospray ionization mass spectrometry. Rapid Comm. Mass Spec. 15, 364-369.
10. Fiehn, O., Kopka, J., Dörmann, P., Altmann, T., Tretheway, R.N., Willmitzer, L., 2000a. Metabolite profiling for plant functional genomics. Nature Biotech. 18, 1157-1161.
11. Fiehn, O., Kopka, J., Tretheway, R.N., Willmitzer, L., 2000b. Identification of uncommon plant metabolites based on calculation of elemental compositions using gas chromatography and quadrupole mass spectrometry. Anal. Chem. 72, 3573-3580.
12. Fiehn, O., 2002. Metabolomics - the link between genotypes and phenotypes. Plant Mol. Biol. 48, 155-171.
13. Goodacre, R., Kell, D.B., Bianchi, G., 1992. Neural networks and olive oil. Nature 359, 594.
14. Goodacre, R., Timmins, E.M., Burton, R., Kaderbhai, N., Woodward, A.M., Kell, D.B., Rooney, P.J., 1998. Rapid identification of urinary tract infection bacteria using hyperspectral whole-organism fingerprinting and artificial neural networks. Microbiol. 144, 1157-1170.
15. Goodacre, R., Heald, J.K., Kell, D.B., 1999. Characterization of intact microorganisms using electrospray ionisation mass spectrometry. FEMS Microbiol. Lett. 176, 17-24.
16. Goodacre, R., Shann, B., Gilbert, R.J., Timmins, E.M., McGovern, A.C., Alsberg, B.K., Kell, D.B., Logan, N.A., 2000. Detection of the dipicolinic acid biomarker in Bacillus spores using Curie-point pyrolysis mass spectrometry and Fourier transform infrared spectroscopy. Anal. Chem. 72, 119-127.
17. Johnson, H.E., Gilbert, R.J., Winson, M,K., Goodacre, R., Smith, A.R., Rowland, J.J., Hall, M.A., Kell, D.B., 2000. Explanatory analysis of the metabolome using genetic programming of simple, interpretable rules. Genet. Prog. Evol. Mach. 1, 243-258.
18. Jolliffe, I.T., 1986. Principal Component Analysis. Springer-Verlag, New York.
19. Kell, D.B., Darby, R.M., Draper, J., 2001. Genomic computing. Explanatory analysis of plant expression profiling data using machine learning. Plant Physiol. 126, 943-951.
20. Law, B., Temesi, D., 2000. Factors to consider in the development of generic bioanalytical high-performance liquid chromatographicmass spectrometric methods to support drug discovery. J. Chromat. B 748, 21-30.
21. Lopez-Millan, A.F., Morales, F., Abadia, A., Abadia, J., 2001. Iron deficiency-associated changes in the composition of the leaf apoplastic fluid from field-grown pear (Pyrus communis) trees. J. Exp. Bot. 52, 1489-1498.
22. Manly, B.F.J., 1994. Multivariate Statistical Methods: A Primer. Chapman and Hall, London.
23. Noteborn, H.P.J.M., Lommen, A., van der Jagt, R.C., Weseman, J.M., 2000. Chemical fingerprinting for the evaluation of unintended secondary metabolic changes in transgenic food crops. J. Biotech. 77, 103-114.
24. Radovic, B.S., Goodacre, R., Anklam, E., 2000. Contribution of pyrolysis mass spectrometry (Py-MS) to authenticity testing of honey. J. Anal. Appl. Pyrol. 60, 79-87.
25. Schröder, H.F., 1996. Polar organic pollutants from textile industries in the wastewater treatment process - biochemical and physico-chemical elimination and degradation monitoring by LC-MS, FIA-MS and MS-MS. Trends Anal. Chem. 15, 349-362.
26. Seasholtz, M.B., Kowalski, B., 1993. The parsimony principle applied to multivariate calibration. Anal. Chim. Acta 277, 165-177.
27. Takeba, G., Takimoto, A., 1966. Translocation of the floral stimulus in Pharbitis nil. Bot. Mag. Tokyo 79, 811-814.
28. Vaidyanathan, S., Rowland, J.J., Kell, D.B., Goodacre, R., 2001. Discrimination of aerobic endospore-forming bacteria via electro-spray-ionization mass spectrometry of whole cell suspensions. Anal. Chem. 73, 4134-4144.
29. Vaidyanathan, S., Kell, D.B., Goodacre, R., 2002. Flow-injection electrospray ionization mass spectrometry of crude cell extracts for high-throughput bacterial identification. J. Am. Soc. Mass Spec. 13, 118-128.
30. Wolfender, J.-L., Rodriguez, S., Hostettmann, K., 1998. Liquid chromatography coupled to mass spectrometry and nuclear magnetic resonance spectroscopy for the screening of plant constituents. J. Chromat. A 794, 299-316.
31. Zahn, J.A., Higgs, R.E., Hilton, M.D., 2001. Use of direct-infusion electrospray mass spectrometry to guide empirical development of improved conditions for expression of secondary metabolites from actinomycetes. Appl. Environ. Microbiol. 67, 377-386.