Analytical description of IMS-signals

Ion mobility spectrometry (IMS) is widely used to detect chemical warfare agents, illegal drugs or explosives. In such cases often the occurrence of single, well known analytes or rather small groups of analytes is considered. To retrieve analytes in rather complex matrices like human breath it becomes essential to describe all analytes, known and unknown. Therefore, a mathematical description of the peak shape of well known analytes–including their concentration profiles–and the shapes of unknown or overlapping peaks by a minimum number of parameters could significantly improve the recognition and quantification of signals in IMS-chromatograms. In the following, a function is presented which describes the theoretical surface of a peak on a given position and height. In addition, the peak-function method can be applied for decomposition of overlapping signals within IMS-chromatograms, which furthermore enables a direct determination of the volume of each peak for an accurate quantification.

[1]  P. Harrington,et al.  Ion mobility spectrometer measures food flavor freshness , 1996 .

[2]  L. M. Fytche,et al.  Ion mobility spectrometry of drugs of abuse in customs scenarios: concentration and temperature study. , 1992, Journal of forensic sciences.

[3]  H. Hill,et al.  Separation and identification of some chemical warfare degradation products using electrospray high resolution ion mobility spectrometry with mass selected detection , 2000 .

[4]  J P Carrico,et al.  Chemical Detection and Alarm for Hazardous Chemicals , 1986 .

[5]  Sebastian Engell,et al.  Monitoring of Emulsion Polymerisation Processes using Ion Mobility Spectrometry—A Pilot Study , 2009 .

[6]  A. Nanji,et al.  Use of skin surface sampling and ion mobility spectrometry as a preliminary screening method for drug detection in an emergency room. , 1987, Journal of toxicology. Clinical toxicology.

[7]  J. I. Baumbach,et al.  Exemplar application of multi-capillary column ion mobility spectrometry for biological and medical purpose , 2008 .

[8]  H. Hill,et al.  Identity confirmation of drugs and explosives in ion mobility spectrometry using a secondary drift gas. , 2007, Talanta.

[9]  Jörg Ingo Baumbach,et al.  Reduction of ion mobility spectrometry data by clustering characteristic peak structures , 2006 .

[10]  D. Marquardt.  An Algorithm for Least-Squares Estimation of Nonlinear Parameters , 1963 .

[11]  Richard D. Smith,et al.  Field asymmetric waveform ion mobility spectrometry studies of proteins: Dipole alignment in ion mobility spectrometry? , 2006, The journal of physical chemistry. B.

[12]  A H Lawrence,et al.  Detection of drug residues on the hands of subjects by surface sampling and ion mobility spectrometry. , 1987, Forensic science international.

[13]  J. A. Stone,et al.  Peer Reviewed: Ion Mobility Spectrometers in National Defense , 2004 .

[14]  L. Freitag,et al.  METABOLITES IN HUMAN BREATH: ION MOBILITY SPECTROMETERS AS DIAGNOSTIC TOOLS FOR LUNG DISEASES , 2005 .

[15]  J. I. Baumbach,et al.  Ion mobility spectrometry for food quality and safety , 2006, Food additives and contaminants.

[16]  S. Bader,et al.  PROCESSING ION MOBILITY SPECTROMETRY DATA TO CHARACTERIZE GROUP DIFFERENCES IN A MULTIPLE CLASS COMPARISON , 2005 .

[17]  T. Irie,et al.  A Drift Tube for Monitoring ppb Trace Water , 1992 .

[18]  Lawrence Ah.  Ion mobility spectrometry/mass spectrometry of some prescription and illicit drugs. , 1986 .

[19]  L. Freitag,et al.  Ion mobility spectrometry for the detection of volatile organic compounds in exhaled breath of patients with lung cancer: results of a pilot study , 2009, Thorax.

[20]  David Smith,et al.  Breath analysis: the approach towards clinical applications. , 2007, Mini reviews in medicinal chemistry.

[21]  Mikko Kolehmainen,et al.  Monitoring of yeast fermentation by ion mobility spectrometry measurement and data visualisation with Self-Organizing Maps , 2003 .

[22]  Robert Güth,et al.  Analysis of bacteria by pyrolysis gas chromatography-differential mobility spectrometry and isolation of chemical components with a dependence on growth temperature. , 2007, The Analyst.

[23]  H. Hill,et al.  Detection of inorganic ions from water by electrospray ionization-ion mobility spectrometry. , 2002, Talanta.

[24]  Jan Baumbach,et al.  IMS2 – An integrated medical software system for early lung cancer detection using ion mobility spectrometry data of human breath , 2007 .

[25]  Helko Borsdorf,et al.  Rapid on-site determination of chlorobenzene in water samples using ion mobility spectrometry , 2001 .

[26]  Jörg Ingo Baumbach,et al.  Ion mobility spectrometry for the detection of volatile organic compounds in exhaled breath of lung cancer patients - Results of a pilot study. , 2009 .

[27]  Z. Mester,et al.  Analysis of chemical warfare agents in food products by atmospheric pressure ionization-high field asymmetric waveform ion mobility spectrometry-mass spectrometry. , 2007, Analytical chemistry.

[28]  Jörg Ingo Baumbach,et al.  Visualisation of MCC/IMS-data , 2008 .

[29]  H. Hill,et al.  Comparison of ion mobility constants of selected drugs after capillary gas chromatography and capillary supercritical fluid chromatography. , 1988, Analytical chemistry.

[30]  H. Hill,et al.  Separation efficiency of a chemical warfare agent simulant in an atmospheric pressure ion mobility time-of-flight mass spectrometer (IM(tof)MS) , 2005 .

[31]  P. Španěl,et al.  The challenge of breath analysis for clinical diagnosis and therapeutic monitoring. , 2007, The Analyst.

[32]  P. Harrington,et al.  Multivariate curve resolution of wavelet and Fourier compressed spectra. , 2001, Analytical chemistry.

[33]  A H Lawrence,et al.  Characterization of benzodiazepine drugs by ion mobility spectrometry. , 1989, Analytical chemistry.

[34]  J I Baumbach,et al.  Ion mobility spectrometry in the diagnosis of sarcoidosis: results of a feasibility study. , 2007, Journal of physiology and pharmacology : an official journal of the Polish Physiological Society.

[35]  Joseph E. Roehl,et al.  Environmental and Process Applications for Ion Mobility Spectrometry , 1991 .

[36]  Kenneth G Furton,et al.  Solid phase microextraction ion mobility spectrometer interface for explosive and taggant detection. , 2005, Journal of separation science.

[37]  Jörg Ingo Baumbach,et al.  Peak comparison in MCC/IMS-data—searching for potential biomarkers in human breath data , 2008 .

[38]  Peter de B. Harrington,et al.  Interactive Self-Modeling Mixture Analysis of Ion Mobility Spectra , 1997 .

[39]  Peter de B. Harrington,et al.  Rapid screening of precursor and degradation products of chemical warfare agents in soil by solid-phase microextraction ion mobility spectrometry (SPME–IMS) , 2005 .

[40]  J. Baumbach.  Ion mobility spectrometry coupled with multi-capillary columns for metabolic profiling of human breath , 2009, Journal of breath research.

[41]  Peter de B. Harrington,et al.  Rapid multivariate curve resolution applied to identification of explosives by ion mobility spectrometry , 2001 .

[42]  Jörg Ingo Baumbach,et al.  Detection of volatile metabolites of Escherichia coli by multi capillary column coupled ion mobility spectrometry , 2009, Analytical and bioanalytical chemistry.

[43]  J I Baumbach,et al.  Process analysis using ion mobility spectrometry , 2006, Analytical and bioanalytical chemistry.

[44]  Jörg Ingo Baumbach,et al.  Preprocessing of ion mobility spectra by lognormal detailing and wavelet transform , 2008 .

[45]  Jörg Ingo Baumbach,et al.  Peak finding and referencing in MCC/IMS-data , 2008 .

[46]  A. Lorber,et al.  Determination of volatile biogenic amines in muscle food products by ion mobility spectrometry , 2002 .