Abstract

To benefit from the full information content of the mid-IR spectra of human sera, we directly related the overall shape of the spectra to the donors’ disease states. For this approach of disease pattern recognition we applied cluster analysis and discriminant analysis to the example of the disease states diabetes type 1, diabetes type 2, and healthy. In a binary, supervised classification of any pair of these disease states we achieved specificities and sensitivities of ∼80% within our data set.

© 2000 Optical Society of America

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  1. H. H. Mantsch, M. Jackson eds., in Infrared Spectroscopy: New Tool in Medicine, Proc. SPIE3257 (1998).
  2. H. Mehnert, K. Schöffling, E. Standl, K.-H. Usadel, Diabetologie in Klinik und Praxis (Georg Thieme Verlag, Stuttgart, 1994) (in German).
  3. C. R. Kahn, G. C. Weir, Joslin’s Diabetes Mellitus (Lea & Febiger, Philadelphia, Pa., 1994).
  4. J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).
  5. See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).
  6. G. Werner, D. Boecker, H.-P. Haar, H.-J. Kuhr, R. Mischler, “Multicomponent assay for blood substrates in human sera and haemolysed blood by mid-infrared spectroscopy,” in Infrared Spectroscopy: New Tool in Medicine, H. H. Mantsch, M. Jackson, eds., Proc. SPIE3257, 91–100 (1998).
  7. OPUS/Identification Handbook, Bruker Analytische Messtechnik, Rheinstetten, Germany (1995).
  8. H. Martens, T. Næs, Multivariate Calibration (Wiley, New York, 1989).
  9. P. Bhandare, Y. Mendelson, R. Peura, G. Janatsch, D. J. Kruse Jarres, R. Marbach, H. M. Heise, “Multivariate determination of glucose in whole blood using partial least-squares and artificial neural networks based on mid-infrared spectroscopy,” Appl. Spectrosc. 47, 1214–1221 (1993).
    [CrossRef]
  10. H. M. Heise, R. Marbach, T. Koschinsky, F. A. Gries, “Multicomponent assay for blood substrates in human plasma by mid-infrared spectroscopy and its evaluation for clinical analysis,” Appl. Spectrosc. 48, 85–95 (1994).
    [CrossRef]
  11. R. A. Shaw, S. Kotowich, M. Leroux, H. H. Mantsch, “Multianalyte serum analysis using mid-infrared spectroscopy,” Ann. Clin. Biochem. 35, 624–632 (1998).
    [CrossRef] [PubMed]
  12. R. Henrion, G. Henrion, Multivariate Datenanalyse (Springer-Verlag, Berlin, 1995) (in German).
  13. J. H. Friedman, “Regularized discriminant analysis,” J. Am. Stat. Assoc. 84, 165–175 (1989).
    [CrossRef]
  14. B. Efron, The Jackknife, the Bootstrap and other Re-sampling Plans (Society for Industrial and Applied Mathematics, Philadelphia, Pa., 1982).
    [CrossRef]
  15. B. Efron, R. J. Tibshirani, An Introduction to the Bootstrap, Vol. 57 of Monograms of Statistics and Applied Probability (Chapman & Hall, New York, 1993).
  16. A. E. Nikulin, B. Dolenko, T. Bezabeh, R. L. Somorjai, “Near-optimal region selection for feature space reduction: novel preprocessing methods for classifying MR spectra,” NMR Biomed. 11, 209–216 (1998).
    [CrossRef] [PubMed]

1999 (1)

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

1998 (2)

R. A. Shaw, S. Kotowich, M. Leroux, H. H. Mantsch, “Multianalyte serum analysis using mid-infrared spectroscopy,” Ann. Clin. Biochem. 35, 624–632 (1998).
[CrossRef] [PubMed]

A. E. Nikulin, B. Dolenko, T. Bezabeh, R. L. Somorjai, “Near-optimal region selection for feature space reduction: novel preprocessing methods for classifying MR spectra,” NMR Biomed. 11, 209–216 (1998).
[CrossRef] [PubMed]

1997 (1)

See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).

1994 (1)

1993 (1)

1989 (1)

J. H. Friedman, “Regularized discriminant analysis,” J. Am. Stat. Assoc. 84, 165–175 (1989).
[CrossRef]

Alberti, K. G. M. M.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Bezabeh, T.

A. E. Nikulin, B. Dolenko, T. Bezabeh, R. L. Somorjai, “Near-optimal region selection for feature space reduction: novel preprocessing methods for classifying MR spectra,” NMR Biomed. 11, 209–216 (1998).
[CrossRef] [PubMed]

Bhandare, P.

Boecker, D.

G. Werner, D. Boecker, H.-P. Haar, H.-J. Kuhr, R. Mischler, “Multicomponent assay for blood substrates in human sera and haemolysed blood by mid-infrared spectroscopy,” in Infrared Spectroscopy: New Tool in Medicine, H. H. Mantsch, M. Jackson, eds., Proc. SPIE3257, 91–100 (1998).

Davidson, M. B.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

DeFronzo, R. A.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Dolenko, B.

A. E. Nikulin, B. Dolenko, T. Bezabeh, R. L. Somorjai, “Near-optimal region selection for feature space reduction: novel preprocessing methods for classifying MR spectra,” NMR Biomed. 11, 209–216 (1998).
[CrossRef] [PubMed]

Drash, A.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Efron, B.

B. Efron, The Jackknife, the Bootstrap and other Re-sampling Plans (Society for Industrial and Applied Mathematics, Philadelphia, Pa., 1982).
[CrossRef]

B. Efron, R. J. Tibshirani, An Introduction to the Bootstrap, Vol. 57 of Monograms of Statistics and Applied Probability (Chapman & Hall, New York, 1993).

Eysel, H. H.

See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).

Friedman, J. H.

J. H. Friedman, “Regularized discriminant analysis,” J. Am. Stat. Assoc. 84, 165–175 (1989).
[CrossRef]

Gabbe, S. G.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Gavin, J. R.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Genuth, S.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Gries, F. A.

Haar, H.-P.

G. Werner, D. Boecker, H.-P. Haar, H.-J. Kuhr, R. Mischler, “Multicomponent assay for blood substrates in human sera and haemolysed blood by mid-infrared spectroscopy,” in Infrared Spectroscopy: New Tool in Medicine, H. H. Mantsch, M. Jackson, eds., Proc. SPIE3257, 91–100 (1998).

Harris, M. I.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Heise, H. M.

Henrion, G.

R. Henrion, G. Henrion, Multivariate Datenanalyse (Springer-Verlag, Berlin, 1995) (in German).

Henrion, R.

R. Henrion, G. Henrion, Multivariate Datenanalyse (Springer-Verlag, Berlin, 1995) (in German).

Jackson, M.

See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).

Janatsch, G.

Kahn, C. R.

C. R. Kahn, G. C. Weir, Joslin’s Diabetes Mellitus (Lea & Febiger, Philadelphia, Pa., 1994).

Kahn, R.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Keen, H.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Knowler, W. C.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Koschinsky, T.

Kotowich, S.

R. A. Shaw, S. Kotowich, M. Leroux, H. H. Mantsch, “Multianalyte serum analysis using mid-infrared spectroscopy,” Ann. Clin. Biochem. 35, 624–632 (1998).
[CrossRef] [PubMed]

Kruse Jarres, D. J.

Kuhr, H.-J.

G. Werner, D. Boecker, H.-P. Haar, H.-J. Kuhr, R. Mischler, “Multicomponent assay for blood substrates in human sera and haemolysed blood by mid-infrared spectroscopy,” in Infrared Spectroscopy: New Tool in Medicine, H. H. Mantsch, M. Jackson, eds., Proc. SPIE3257, 91–100 (1998).

Lebovitz, H.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Leroux, M.

R. A. Shaw, S. Kotowich, M. Leroux, H. H. Mantsch, “Multianalyte serum analysis using mid-infrared spectroscopy,” Ann. Clin. Biochem. 35, 624–632 (1998).
[CrossRef] [PubMed]

Maclaren, N. K.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Mantsch, H. H.

R. A. Shaw, S. Kotowich, M. Leroux, H. H. Mantsch, “Multianalyte serum analysis using mid-infrared spectroscopy,” Ann. Clin. Biochem. 35, 624–632 (1998).
[CrossRef] [PubMed]

See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).

Marbach, R.

Martens, H.

H. Martens, T. Næs, Multivariate Calibration (Wiley, New York, 1989).

Mehnert, H.

H. Mehnert, K. Schöffling, E. Standl, K.-H. Usadel, Diabetologie in Klinik und Praxis (Georg Thieme Verlag, Stuttgart, 1994) (in German).

Mendelson, Y.

Mischler, R.

G. Werner, D. Boecker, H.-P. Haar, H.-J. Kuhr, R. Mischler, “Multicomponent assay for blood substrates in human sera and haemolysed blood by mid-infrared spectroscopy,” in Infrared Spectroscopy: New Tool in Medicine, H. H. Mantsch, M. Jackson, eds., Proc. SPIE3257, 91–100 (1998).

Næs, T.

H. Martens, T. Næs, Multivariate Calibration (Wiley, New York, 1989).

Nikulin, A.

See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).

Nikulin, A. E.

A. E. Nikulin, B. Dolenko, T. Bezabeh, R. L. Somorjai, “Near-optimal region selection for feature space reduction: novel preprocessing methods for classifying MR spectra,” NMR Biomed. 11, 209–216 (1998).
[CrossRef] [PubMed]

Palmer, J. P.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Peura, R.

Raskin, P.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Rizza, R. A.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Schöffling, K.

H. Mehnert, K. Schöffling, E. Standl, K.-H. Usadel, Diabetologie in Klinik und Praxis (Georg Thieme Verlag, Stuttgart, 1994) (in German).

Shaw, R. A.

R. A. Shaw, S. Kotowich, M. Leroux, H. H. Mantsch, “Multianalyte serum analysis using mid-infrared spectroscopy,” Ann. Clin. Biochem. 35, 624–632 (1998).
[CrossRef] [PubMed]

Somorjai, R. L.

A. E. Nikulin, B. Dolenko, T. Bezabeh, R. L. Somorjai, “Near-optimal region selection for feature space reduction: novel preprocessing methods for classifying MR spectra,” NMR Biomed. 11, 209–216 (1998).
[CrossRef] [PubMed]

See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).

Standl, E.

H. Mehnert, K. Schöffling, E. Standl, K.-H. Usadel, Diabetologie in Klinik und Praxis (Georg Thieme Verlag, Stuttgart, 1994) (in German).

Stern, M. P.

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

Thomson, G. T. D.

See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).

Tibshirani, R. J.

B. Efron, R. J. Tibshirani, An Introduction to the Bootstrap, Vol. 57 of Monograms of Statistics and Applied Probability (Chapman & Hall, New York, 1993).

Usadel, K.-H.

H. Mehnert, K. Schöffling, E. Standl, K.-H. Usadel, Diabetologie in Klinik und Praxis (Georg Thieme Verlag, Stuttgart, 1994) (in German).

Weir, G. C.

C. R. Kahn, G. C. Weir, Joslin’s Diabetes Mellitus (Lea & Febiger, Philadelphia, Pa., 1994).

Werner, G.

G. Werner, D. Boecker, H.-P. Haar, H.-J. Kuhr, R. Mischler, “Multicomponent assay for blood substrates in human sera and haemolysed blood by mid-infrared spectroscopy,” in Infrared Spectroscopy: New Tool in Medicine, H. H. Mantsch, M. Jackson, eds., Proc. SPIE3257, 91–100 (1998).

Ann. Clin. Biochem. (1)

R. A. Shaw, S. Kotowich, M. Leroux, H. H. Mantsch, “Multianalyte serum analysis using mid-infrared spectroscopy,” Ann. Clin. Biochem. 35, 624–632 (1998).
[CrossRef] [PubMed]

Appl. Spectrosc. (2)

Biospectr. (1)

See also, H. H. Eysel, M. Jackson, A. Nikulin, R. L. Somorjai, G. T. D. Thomson, H. H. Mantsch, “A novel diagnostic test for arthritis: multivariate analysis of infrared spectra of synovial fluid,” Biospectr. 3, 161–167 (1997).

Diabetes Care (1)

J. R. Gavin, K. G. M. M. Alberti, M. B. Davidson, R. A. DeFronzo, A. Drash, S. G. Gabbe, S. Genuth, M. I. Harris, R. Kahn, H. Keen, W. C. Knowler, H. Lebovitz, N. K. Maclaren, J. P. Palmer, P. Raskin, R. A. Rizza, M. P. Stern, “Report of the expert committee on the diagnosis and classification of diabetes mellitus,” Diabetes Care 22Suppl. 1, S5–S19 (1999).

J. Am. Stat. Assoc. (1)

J. H. Friedman, “Regularized discriminant analysis,” J. Am. Stat. Assoc. 84, 165–175 (1989).
[CrossRef]

NMR Biomed. (1)

A. E. Nikulin, B. Dolenko, T. Bezabeh, R. L. Somorjai, “Near-optimal region selection for feature space reduction: novel preprocessing methods for classifying MR spectra,” NMR Biomed. 11, 209–216 (1998).
[CrossRef] [PubMed]

Other (9)

B. Efron, The Jackknife, the Bootstrap and other Re-sampling Plans (Society for Industrial and Applied Mathematics, Philadelphia, Pa., 1982).
[CrossRef]

B. Efron, R. J. Tibshirani, An Introduction to the Bootstrap, Vol. 57 of Monograms of Statistics and Applied Probability (Chapman & Hall, New York, 1993).

R. Henrion, G. Henrion, Multivariate Datenanalyse (Springer-Verlag, Berlin, 1995) (in German).

G. Werner, D. Boecker, H.-P. Haar, H.-J. Kuhr, R. Mischler, “Multicomponent assay for blood substrates in human sera and haemolysed blood by mid-infrared spectroscopy,” in Infrared Spectroscopy: New Tool in Medicine, H. H. Mantsch, M. Jackson, eds., Proc. SPIE3257, 91–100 (1998).

OPUS/Identification Handbook, Bruker Analytische Messtechnik, Rheinstetten, Germany (1995).

H. Martens, T. Næs, Multivariate Calibration (Wiley, New York, 1989).

H. H. Mantsch, M. Jackson eds., in Infrared Spectroscopy: New Tool in Medicine, Proc. SPIE3257 (1998).

H. Mehnert, K. Schöffling, E. Standl, K.-H. Usadel, Diabetologie in Klinik und Praxis (Georg Thieme Verlag, Stuttgart, 1994) (in German).

C. R. Kahn, G. C. Weir, Joslin’s Diabetes Mellitus (Lea & Febiger, Philadelphia, Pa., 1994).

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Figures (5)

Fig. 1
Fig. 1

Average spectrum of 1 µl (dried) serum taken from 42 healthy volunteers. Before averaging, the underlying individual spectra were vector normalized; i.e., they were normalized to yield identical areas under the curves.

Fig. 2
Fig. 2

Concentrations of (a) glucose, (b) cholesterol, and (c) triglycerides as derived from the mid-IR spectra from serum samples [originating from healthy volunteers (circle), type 1 (triangle), and type 2 (inverted triangle) diabetics]. The x axis shows the reference values obtained from a clinical chemistry analyzer. The open symbols represent the data set used for the teaching of the PLS regression. The filled symbols refer to the independent validation data.

Fig. 3
Fig. 3

Wave-number regions selected for the PLS calibration of glucose, triglycerides, and cholesterol for the unsupervised classification by cluster analysis and for the supervised classification by means of LDA and RDA. Since the discriminant analysis discriminates between two disease states at a time (binary classification), we allowed for the selection of different wave-number regions for each of the comparisons, namely, healthy versus diabetes type 1 (H-D1), healthy versus diabetes type 2 (H-D2), and diabetes type 1 versus diabetes type 2 (D1-D2).

Fig. 4
Fig. 4

Difference between the average spectra originating from (a) type 1 diabetics and healthy volunteers and (b) type 2 diabetics and healthy volunteers. A clear, disease-specific deviation from healthy (i.e., from a horizontal line located on the x axis) is evident. The scale on the vertical axis is related to the maximum of the spectrum displayed in Fig. 1, i.e., to the absorbance of 1.29 at 1670 cm-1, which was defined as being equal to 100%.

Fig. 5
Fig. 5

Dendrogram of the 122 spectra under investigation as a result of the unsupervised classification using a cluster analysis. On unblinding the data set after the unsupervised classification (circle, healthy; triangle, diabetes type 1; inverted triangle, diabetes type 2), the accuracy of the classification was revealed.

Tables (5)

Tables Icon

Table 1 Statistical Properties of the Calibration (Teaching) and Prediction (Independent Validation) Data Seta

Tables Icon

Table 2 Sensitivity and Specificity of the Cluster Analysisa

Tables Icon

Table 3 Sensitivity and Specificity of the Supervised Classification by Means of LDA and RDA Using Binary Classification (See Text)

Tables Icon

Table 4 Distribution of Concentrations Categorized as a Function of the Disease Statea

Tables Icon

Table 5 Distribution of DPR Scores Categorized as a Function of the Disease Statea

Equations (1)

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sensitivitya=Ta/Ta+Fb,specificitya=Tb/Tb+Fa,

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