Multivariate curve resolution of nonlinear ion mobility spectra followed by multivariate nonlinear calibration for quantitative prediction

Chemometrics and Intelligent Laboratory Systems

Volumn 118, Issue , 2012, Pages 219-229

  Pomareda, Víctor ^a,b   Guamán, Ana V ^a,b   Mohammadnejad, Masoumeh ^b,c   Calvo, Daniel ^a   Pardo, Antonio ^a   Marco, Santiago ^a,b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUTE FOR BIOENGINEERING OF CATALONIA IBEC   (Spain)

^c BU ALI SINA UNIVERSITY   (Iran)

Author keywords

Gas phase ion chemistry; Ion mobility spectrometry; Multivariate calibration; Multivariate curve resolution

Indexed keywords

2 BUTANONE; ALCOHOL;

ALGORITHM; ANALYTIC METHOD; ARTICLE; CALIBRATION; CHEMICAL ANALYSIS; CONCENTRATION (PARAMETERS); CONTROLLED STUDY; ION MOBILITY SPECTROMETRY; MULTIVARIATE ANALYSIS; MULTIVARIATE CURVE RESOLUTION ALTERNATING LEAST SQUARES; POLYNOMIAL PARTIAL LEAST SQUARES; PRIORITY JOURNAL; QUALITATIVE ANALYSIS; QUANTITATIVE ANALYSIS; SAMPLE; TIME SERIES ANALYSIS; UNIVARIATE ANALYSIS; VARIANCE;

EID: 84868196936     PISSN: 01697439     EISSN: 18733239     Source Type: Journal    
DOI: 10.1016/j.chemolab.2012.06.002     Document Type: Article

References (64)

1. Eiceman G.A., Karpas Z. Ion Mobility Spectrometry 2005, CRC Taylor and Francis Group, Boca Raton. second ed.
2. Cao L., Harrington P.d.B., Liu C. Two-dimensional nonlinear wavelet compression of ion mobility spectra of chemical warfare agent simulants. Analytical Chemistry 2004, 76:2859-2868.
3. Kanu A.B., Haigh P.E., Hill H.H. Surface detection of chemical warfare agent simulants and degradation products. Analytica Chimica Acta 2005, 553:148-159.
4. Lai H., Guerra P., Joshi M., Almirall J.R. Analysis of volatile components of drugs and explosives by solid phase microextraction-ion mobility spectrometry. Journal of Separation Science 2008, 31:402-412.
5. Ewing R.G., Atkinson D.A., Eiceman G.A., Ewing G.J. A critical review of ion mobility spectrometry for the detection of explosives and explosive related compounds. Talanta 2001, 54:515-529.
6. Tuovinen K., Paakkanen H., Hänninen O. Detection of pesticides from liquid matrices by ion mobility spectrometry. Analytica Chimica Acta 2000, 404:7-17.
7. Eiceman G.A. Ion-mobility spectrometry as a fast monitor of chemical composition. TrAC Trends in Analytical Chemistry 2002, 21:259-275.
8. Donnell R.M.O., Sun X., Harrington P.d.B. Pharmaceutical applications of ion mobility spectrometry. TrAC Trends in Analytical Chemistry 2008, 27:44-53.
9. Vautz W., Zimmermann D., Hartmann M., Baumbach J.I., Nolte J., Jung J. Ion mobility spectrometry for food quality and safety. Food Additives and Contaminants 2006, 23:1064-1073.
10. Garrido-Delgado R., Arce L., Guamán A.V., Pardo A., Marco S., Valcárcel M. Direct coupling of a gas-liquid separator to an ion mobility spectrometer for the classification of different white wines using chemometrics tools. Talanta 2011, 84:471-479.
11. Westhoff M., Litterst P., Freitag L., Baumbach J. Ion mobility spectrometry in the diagnosis of sarcoidosis: results of a feasibility study. Journal of Physiology and Pharmacology 2007, 58:739-751.
12. Ruzsanyi V., Baumbach J. Analysis of human breath using IMS. International Journal for Ion Mobility Spectrometry 2005, 8:5-7.
13. Ruzsanyi V., Baumbach J.r.I., Sielemann S., Litterst P., Westhoff M., Freitag L. Detection of human metabolites using multi-capillary columns coupled to ion mobility spectrometers. Journal of Chromatography. A 2005, 1084:145-151.
14. Guamán A.V., Carreras A., Calvo D., Agudo I., Navajas D., Pardo A., Marco S., Farré R. Rapid detection of sepsis in rats through volatile organic compounds in breath. Journal of Chromatography B 2012, 881-882:76-82.
15. Baumbach J. Process analysis using ion mobility spectrometry. Analytical and Bioanalytical Chemistry 2006, 384:1059-1070.
16. Eiceman G.A., Sowa S., Lin S., Bell S.E. Ion mobility spectrometry for continuous on-site monitoring of nicotine vapors in air during the manufacture of transdermal systems. Journal of Hazardous Materials 1995, 43:13-30.
17. Lawrence A.H., Barbour R.J., Sutcliffe R. Identification of wood species by ion mobility spectrometry. Analytical Chemistry 1991, 63:1217-1221.
18. Hill H.H., Simpson G. Capabilities and limitations of ion mobility spectrometry for field screening applications. Annual Review of Physical Chemistry 1997, 49:203-232.
19. Jazan E., Tabrizchi M. Kinetic study of proton-bound dimer formation using ion mobility spectrometry. Chemical Physics 2009, 355:37-42.
20. Young D., Thomas C.L.P., Breach J., Brittain A.H., Eiceman G.A. Extending the concentration and linear dynamic range of ion mobility spectrometry with a sheath flow inlet. Analytica Chimica Acta 1999, 381:69-83.
21. Borsdorf H., Stone J.A., Eiceman G.A. Gas phase studies on terpenes by ion mobility spectrometry using different atmospheric pressure chemical ionization techniques. International Journal of Mass Spectrometry 2005, 246:19-28.
22. Krylov E., Nazarov E.G., Miller R.A., Tadjikov B., Eiceman G.A. Field dependence of mobilities for gas-phase-protonated monomers and proton-bound dimers of ketones by planar field asymmetric waveform ion mobility spectrometer (PFAIMS). The Journal of Physical Chemistry. A 2002, 106:5437-5444.
23. Ewing R.G., Eiceman G.A., Stone J.A. Proton-bound cluster ions in ion mobility spectrometry. International Journal of Mass Spectrometry 1999, 193:57-68.
24. Kanu A.B., Hill H.H. Ion mobility spectrometry detection for gas chromatography. Journal of Chromatography. A 2008, 1177:12-27.
25. Simpson G., Klasmeier M., Hill H., Atkinson D., Radolovich G., Lopez-Avila V., Jones T.L. Evaluation of gas chromatography coupled with ion mobility spectrometry for monitoring vinyl chloride and other chlorinated and aromatic compounds in air samples. Journal of High Resolution Chromatography 1996, 19:301-312.
26. Zheng P., Harrington P.d.B., Davis D.M. Quantitative analysis of volatile organic compounds using ion mobility spectrometry and cascade correlation neural networks. Chemometrics and Intelligent Laboratory Systems 1996, 33:121-132.
27. Fraga C.G., Kerr D.R., Atkinson D.A. Improved quantitative analysis of ion mobility spectrometry by chemometric multivariate calibration. Analyst 2009, 134:2329-2337.
28. Yang H., Griffiths P.R., Tate J.D. Comparison of partial least squares regression and multi-layer neural networks for quantification of nonlinear systems and application to gas phase Fourier transform infrared spectra. Analytica Chimica Acta 2003, 489:125-136.
29. Rosipal R. Nonlinear partial least squares: an overview. Chemoinformatics and Advanced Machine Learning Perspectives: Complex Computational Methods and Collaborative Techniques 2008, 169-189.
30. Wold S. Nonlinear partial least squares modelling II. Spline inner relation. Chemometrics and Intelligent Laboratory Systems 1992, 14:71-84.
31. Wold S., Kettaneh-Wold N., Skagerberg B. Nonlinear PLS modeling. Chemometrics and Intelligent Laboratory Systems 1989, 7:53-65.
32. Baffi G., Martin E.B., Morris A.J. Non-linear projection to latent structures revisited: the quadratic PLS algorithm. Computers and Chemical Engineering 1999, 23:395-411.
33. Tauler R., Kowalski B., Fleming S. Multivariate curve resolution applied to spectral data from multiple runs of an industrial process. Analytical Chemistry 1993, 65:2040-2047.
34. Azzouz T., Tauler R. Application of multivariate curve resolution alternating least squares (MCR-ALS) to the quantitative analysis of pharmaceutical and agricultural samples. Talanta 2008, 74:1201-1210.
35. Jaumot J., Gargallo R., Juan A.d., Tauler R. A graphical user-friendly interface for MCR-ALS: a new tool for multivariate curve resolution in MATLAB. Chemometrics and Intelligent Laboratory Systems 2005, 76:101-110.
36. Antunes M.C., Simao J.E., Duarte A.C., Esteban M., Tauler R. Application of multivariate curve resolution to the voltammetric study of the complexation of fulvic acids with cadmium(II) ion. Analytica Chimica Acta 2002, 459:291-304.
37. Esteban M., Ariño C., Díaz-Cruz J.M., Díaz-Cruz M.S., Tauler R. Multivariate curve resolution with alternating least squares optimisation: a soft-modelling approach to metal complexation studies by voltammetric techniques. TrAC Trends in Analytical Chemistry 2000, 19:49-61.
38. Tauler R. Multivariate curve resolution applied to second order data. Chemometrics and Intelligent Laboratory Systems 1995, 30:133-146.
39. Chen G. Real-Time Wavelet Compression and Self-Modeling Curve Resolution for Ion Mobility Spectrometry 2003, Faculty of College Arts and Sciences, Ohio.
40. Cao L., Harrington P.d.B. ALS to modeling of ion mobility spectra. International Journal for Ion Mobility Spectrometry 2004, 7:9-11.
41. Buxton T.L., Harrington P.d.B. Rapid multivariate curve resolution applied to identification of explosives by ion mobility spectrometry. Analytica Chimica Acta 2001, 434:269-282.
42. Cao L., Harrington P.d.B., Liu J. SIMPLISMA and ALS applied to two-way nonlinear wavelet compressed ion mobility spectra of chemical warfare agent simulants. Analytical Chemistry 2005, 7:2575-2586.
43. Lu Y., O'Donnell R.M., Harrington P.B. Detection of cocaine and its metabolites in urine using solid phase extraction-ion mobility spectrometry with alternating least squares. Forensic Science International 2009, 189:54-59.
44. Chen P. Applications of Chemometric Algorithms to Ion Mobility Spectrometry and Matrix Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry 2008, Ohio University.
45. Chen P., Harrington P.B. Discriminant analysis of fused positive and negative ion mobility spectra using multivariate self-modeling mixture analysis and neural networks. Applied Spectroscopy 2008, 62:133-141.
46. Pomareda V., Calvo D., Pardo A., Marco S. Hard modeling multivariate curve resolution using LASSO: application to ion mobility spectra. Chemometrics and Intelligent Laboratory Systems 2010, 104:318-332.
47. Antunes M.C., Simao J.E.J., Duarte A.C., Tauler R. Multivariate curve resolution of overlapping voltammetric peaks: quantitative analysis of binary and quaternary metal mixtures. Analyst 2002, 127:809-817.
48. Harrington P.D.B., Chen P. Equilibrium modeling of ion mobility spectra. The Conference Proceedings of the Thirteenth International Workshop on IMS 2004, 160-181.
49. Savitzky A., Golay M.J.E. Smoothing and differentiation of data by simplified least squares procedures. Analytical Chemistry 1964, 36:1627-1639.
50. Jaumot J., Tauler R. MCR-BANDS: a user friendly MATLAB program for the evaluation of rotation ambiguities in multivariate curve resolution. Chemometrics and Intelligent Laboratory Systems 2010, 103:96-107.
51. Tauler R., Smilde A., Kowalski B. Selectivity, local rank, three-way data analysis and ambiguity in multivariate curve resolution. Journal of Chemometrics 1995, 9:31-58.
52. Gemperline P.J., Cash E. Advantages of soft versus hard constraints in self-modeling curve resolution problems. Alternating least squares with penalty functions. Analytical Chemistry 2003, 75:4236-4243.
53. Juan A.d., Maeder M., Martinez M., Tauler R. Combining hard and soft modelling to solve kinetic problems. Chemometrics and Intelligent Laboratory Systems 2000, 54:123-141.
54. Juan A.D., VanderHeyden Y., Tauler R., Massart D.L. Assessment of new constraints applied to the alternating least squares method. Analytica Chimica Acta 1997, 346:307-318.
55. Golub G., Reinsch C. Singular value decomposition and least squares solutions. Numerische Mathematik 1970, 14:403-420.
56. Keller H.R., Massart D.L. Evolving factor analysis. Chemometrics and Intelligent Laboratory Systems 1992, 12:209-224.
57. Windig W., Guilment J. Interactive self-modeling mixture analysis. Analytical Chemistry 1991, 63:1425-1432.
58. Windig W., Gallagher N.B., Shaver J.M., Wise B.M. A new approach for interactive self-modeling mixture analysis. Chemometrics and Intelligent Laboratory Systems 2005, 77:85-96.
59. Bro R., Jong S.d. A fast non-negativity-constrained least squares algorithm. Journal of Chemometrics 1997, 11:393-401.
60. Tauler R., Juan A.d. Multivariate Curve Resolution Homepage 2010, http://www.mcrals.info/.
61. Sielemann S., Baumbach J.I., Schmidt H., Pilzecker P. Detection of alcohols using UV-ion mobility spectrometers. Analytica Chimica Acta 2001, 431:293-301.
62. Tiebe C., Miessner H., Koch B., Hübert T. Detection of microbial volatile organic compounds (MVOCs) by ion-mobility spectrometry. Analytical and Bioanalytical Chemistry 2009, 395:2313-2323.
63. Leasure C.S., Fleischer M.E., Anderson G.K., Eiceman G.A. Photoionization in air with ion mobility spectrometry using a hydrogen discharge lamp. Analytical Chemistry 1986, 58:2142-2147.
64. Xie Z.X., Sielemann S.S., Schmidt H.S., Li F.L., Baumbach J.I.B. Determination of acetone, 2-butanone, diethyl ketone and BTX using HSCC-UV-IMS. Analytical and Bioanalytical Chemistry 2002, 372:606-610.