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Hsu JF, Peng LW, Li YJ, Lin LC, and Liao PC

Identification of Di-isononyl Phthalate Metabolites for Exposure Marker Discovery Using In Vitro/In Vivo Metabolism and Signal Mining Strategy with LC-MS Data. Hsu JF, Peng LW, Li YJ, Lin LC, and Liao PC. Analytical Chemistry , 2011, Vol. 83, NO. 8725. Outline. Introduction Method Result.

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Hsu JF, Peng LW, Li YJ, Lin LC, and Liao PC

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  1. Identification of Di-isononyl Phthalate Metabolites for ExposureMarker Discovery Using In Vitro/In Vivo Metabolism and Signal MiningStrategy with LC-MS Data Hsu JF, Peng LW, Li YJ, Lin LC, and Liao PC Analytical Chemistry, 2011, Vol.83, NO.8725 Stanley Wang, Computational Systems Biology Lab, NCKU

  2. Outline • Introduction • Method • Result Stanley Wang, Computational Systems Biology Lab, NCKU

  3. Outline • Introduction • Method • Result Stanley Wang, Computational Systems Biology Lab, NCKU

  4. Introduction • Di-isononyl phthalate • Endocrine-disrupting chemicals • The major plasticizer for PVC products • As clouding agents in food and beverages • Exposure marker discovery • Stable isotope-labeled tracing strategy • MS/MS analyses to confirm DINP structure-related metabolites • In Vivo (A rat model) Stanley Wang, Computational Systems Biology Lab, NCKU

  5. Outline • Introduction • Method • SMAIT(Signal Mining Algorithm with Isotope Tracing) • Result • Phase I : Mining DINP Metabolite Signals in LC-MS Data • Phase II - 1 : Verification of the Eight Probable DINP Metabolite Signals by Preliminary Structure Information • Phase II - 2 : Validation of the Seven Structure-Related Metabolite Signals as DINP Exposure Markers Stanley Wang, Computational Systems Biology Lab, NCKU

  6. Method • SMAIT(Signal Mining Algorithm with Isotope Tracing) • Peak Stratification RT ……….. M is m/z Mpi is the median of Mp K is 0.2 K m/z 80 600 Stanley Wang, Computational Systems Biology Lab, NCKU

  7. Method • SMAIT(Signal Mining Algorithm with Isotope Tracing) • Peak Stratification RT ……….. i is the peak number j is the cluster number C is a peak cluster Rr is 0.5 min K m/z 80 600 Stanley Wang, Computational Systems Biology Lab, NCKU

  8. Method • SMAIT(Signal Mining Algorithm with Isotope Tracing) • Isotopic Pair Finding RT RTpi and RTpj are the RTs of peaks ΔMZ is 4 ΔRT is 0.1min ……….. 4 K m/z 80 600 Stanley Wang, Computational Systems Biology Lab, NCKU

  9. Outline • Introduction • Method • SMAIT(Signal Mining Algorithm with Isotope Tracing) • Result • Phase I : Mining DINP Metabolite Signals in LC-MS Data • Phase II - 1 : Verification of the Eight Probable DINP Metabolite Signals by Preliminary Structure Information • Phase II - 2 : Validation of the Seven Structure-Related Metabolite Signals as DINP Exposure Markers Stanley Wang, Computational Systems Biology Lab, NCKU

  10. ResultPhase I : Mining DINP Metabolite Signals in LC-MS Data D0 and D4 compound to generate the DINP metabolites 5 signals generated from impurity negative control samples Stanley Wang, Computational Systems Biology Lab, NCKU

  11. Outline • Introduction • Method • SMAIT(Signal Mining Algorithm with Isotope Tracing) • Result • Phase I : Mining DINP Metabolite Signals in LC-MS Data • Phase II - 1 : Verification of the Eight Probable DINP Metabolite Signals by Preliminary Structure Information • Phase II - 2 : Validation of the Seven Structure-Related Metabolite Signals as DINP Exposure Markers Stanley Wang, Computational Systems Biology Lab, NCKU

  12. ResultPhase II - 1 : Verification of the Eight Probable DINP Metabolite Signals by Preliminary Structure Information Each of the probable metabolite signals shared at least one identical product ion with the MMOP parent compound, with the exception of metabolite signal m/z511.1 Stanley Wang, Computational Systems Biology Lab, NCKU

  13. Outline • Introduction • Method • SMAIT(Signal Mining Algorithm with Isotope Tracing) • Result • Phase I : Mining DINP Metabolite Signals in LC-MS Data • Phase II - 1 : Verification of the Eight Probable DINP Metabolite Signals by Preliminary Structure Information • Phase II - 2 : Validation of the Seven Structure-Related Metabolite Signals as DINP Exposure Markers Stanley Wang, Computational Systems Biology Lab, NCKU

  14. ResultPhase II - 2 : Validation of the Seven Structure-Related Metabolite Signals as DINP Exposure Markers Stanley Wang, Computational Systems Biology Lab, NCKU

  15. ResultPhase II - 2 : Validation of the Seven Structure-Related Metabolite Signals as DINP Exposure Markers Stanley Wang, Computational Systems Biology Lab, NCKU

  16. Thank you for your attention Stanley Wang, Computational Systems Biology Lab, NCKU

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