workshop di chemiometria 2011 - alessandria
TRANSCRIPT
![Page 1: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/1.jpg)
Recognition of Metabolic Patterns in Kidney
Transplanted patients by
Chemometrics Elaboration of NMR Profile Data
Dott. Marco CalderisiCentro NMRDipartimento di Chimica, Università di Siena
![Page 2: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/2.jpg)
My tutorsDott. Antonio Vivi
Prof. Marina Cocchi
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 3: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/3.jpg)
NMR CentreBruker DRX Avance 600MHz
Bruker DRX Avance 500MHz
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 4: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/4.jpg)
Projects
Recognition of metabolic patterns in kidney transplanted patients
Autism: identification od metabolic pattern to find diagnostic specific subgroups
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 5: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/5.jpg)
Projects
Recognition of metabolic patterns in kidney transplanted patients
Autism: identification od metabolic pattern to find diagnostic specific subgroups
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 6: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/6.jpg)
Goal of the work
Identification of the dynamic biopatterns related to the recovery progress of kidney transplant patients.
Hypotesis:The graft kidney recovery can be considered a discrete some-stages progress
Metabolic profiles show an evolution with respect to the initial graft recovery period
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 7: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/7.jpg)
Kidney transplantation
50 years after the first successful kidney transplantation there are still many obstacles:
immunological rejection
ischemia /reperfusion injury
damages from drugs
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 8: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/8.jpg)
Index
NMR Spectra
Data pretreatment
Spectras alignment
Scaling
First experimental step
NMR data analysis
Clinical data analysis
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 9: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/9.jpg)
Index
NMR Spectra
Data pretreatment
Spectras alignment
Scaling
First experimental step
NMR data analysis
Clinical data analysis
Second experimental step
NMR data analysis
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 10: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/10.jpg)
NMR Spectra
Urine samplepH=2,532768 points
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 11: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/11.jpg)
NMR spectra pretreatment
1) “light” binning (32768 --> 16384)
2) baseline correction (weighted least square - II order polynomial)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 12: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/12.jpg)
NMR spectra pretreatment
1) “light” binning (32768 --> 16384)
2) baseline correction (weighted least square - II order polynomial)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 13: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/13.jpg)
Spectra alignment
1. “Hand” alignment (TSP zero shift)
2. By means of a specific algorithm
COW
ICOSHIFT (work in progress)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 14: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/14.jpg)
Original signal (TSP)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Spectra alignment
![Page 15: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/15.jpg)
Original signal (TSP)
Hand (TSP zero shift)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Spectra alignment
![Page 16: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/16.jpg)
Original signal (TSP)
Hand (TSP zero shift) Icoshift
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Spectra alignment
![Page 17: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/17.jpg)
Original signal (TSP)
Hand (TSP zero shift) Icoshift COWWorkshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Spectra alignment
![Page 18: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/18.jpg)
Original signal (Creatinine)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Allineamento
![Page 19: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/19.jpg)
Original signal (Creatinine)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Allineamento
hand (TSP zero shift)
![Page 20: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/20.jpg)
Original signal (Creatinine)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Allineamento
Icoshifthand (TSP zero shift)
![Page 21: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/21.jpg)
Original signal (Creatinine)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Allineamento
COWIcoshifthand (TSP zero shift)
![Page 22: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/22.jpg)
Exclusion of uninteresting regionsExclusion of water region (4.79-5.21 δ ppm)
and spectra extreme regions (from 16k to 12k)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 23: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/23.jpg)
Exclusion of uninteresting regionsExclusion of water region (4.79-5.21 δ ppm)
and spectra extreme regions (from 16k to 12k)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 24: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/24.jpg)
Normalization
Normalization (unit area, unit lenght, probabilistic quotient normalization* on raw data or normalized data)
*Anal. Chem. 2006, 78, 4281-4290
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 25: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/25.jpg)
Normalization
Normalization (unit area, unit lenght, probabilistic quotient normalization* on raw data or normalized data)
*Anal. Chem. 2006, 78, 4281-4290
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 26: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/26.jpg)
Normalization
Normalization (unit area, unit lenght, probabilistic quotient normalization* on raw data or normalized data)
*Anal. Chem. 2006, 78, 4281-4290
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 27: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/27.jpg)
Scaling
Centering, scaling, and transformations: improving the biological information content of metabolomics dataRobert A van den Berg, Huub C J Hoefsloot, Johan A Westerhuis, Age KSmilde and Mariët Jvan der WerfBMC Genomics 2006, 7, 1-42
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 28: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/28.jpg)
Scaling
Centering, scaling, and transformations: improving the biological information content of metabolomics dataRobert A van den Berg, Huub C J Hoefsloot, Johan A Westerhuis, Age KSmilde and Mariët Jvan der WerfBMC Genomics 2006, 7, 1-42
Range scaling (modified)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 29: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/29.jpg)
Autoscaling Range scaling
Pareto scaling Range scaling (modified)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Scaling
![Page 30: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/30.jpg)
Sviluppo del lavoroStep 1:18 patients were sampled during a recovery period of 2 weeks.Lack of an underlying experimental design (missing data and uneven sampling). Clinical data analysis.
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 31: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/31.jpg)
Sviluppo del lavoroStep 1:18 patients were sampled during a recovery period of 2 weeks.Lack of an underlying experimental design (missing data and uneven sampling). Clinical data analysis.
Step 2:27 patients were sampled all along the hospital recovery period (from 5 to 40 days) and during the first follow up. Systematic sampling.
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 32: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/32.jpg)
Step 118 patients were sampled during a recovery period of 2 weeks
Lack of an underlying experimental design (missing data and uneven sampling)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 33: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/33.jpg)
Elaboration:
1. Unsupervised analysis (PCA) on each single patient
2. Supervised analysis (OPLS-DA) on each single patient
3. PCA on predictive OPLS-DA loadings
[All spectra normalized to unit area and Pareto scaled]
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 1
![Page 34: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/34.jpg)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 1
Positive correlation to successful recovery
Negative correlation to successful recovery
![Page 35: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/35.jpg)
Anomalie
Patients 1317 and 1324 do not show a similar effect as the others
Patient 1325 indicates only one stage
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 1
![Page 36: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/36.jpg)
diuresis (volume of urine produced daily)
dialysis (number of dialysis to which the patient undergo)
therapy (seven different type of drugs and their amount given to each patient)
glucose (record of the value of glucose, monitored based on a non-systematic plan)
Clinical data analysis
Goal: visualize hidden information from clinical data
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 1
![Page 37: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/37.jpg)
Conclusion
From clinical data analysis, results that patients 1317, 1324,
1325 were subjected to an high number of dialysis, six,
compared to the others
Patient 1325, which shows no trajectory at all in the model,
is the one who have a anomalous values of glucose during the
first days after the transplantation
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 1
![Page 38: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/38.jpg)
27 patients were sampled all along the hospital recovery period (from 5 to 40 days) and during the first follow up
systematic sampling (one sample a day) [clinical data available on day 0, 1, 2, 3, 4, 7, 14, 21, 30, 60, ...]
so far 15 patients (170 samples) have been analyzed
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 39: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/39.jpg)
Elaboration:
Unsupervised analysis (PCA) on the whole dataset
Supervised analysis (PLS-DA) on the whole dataset
[All spectra normalized to unit area and centered (or Pareto scaled or
robust range scaled)]
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 40: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/40.jpg)
Unsupervised analysis (PCA), first 3 patient (Pareto scaling)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 41: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/41.jpg)
Unsupervised analysis (PCA), first 3 patient (Pareto scaling)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 42: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/42.jpg)
Unsupervised analysis (PCA), first 3 patient (Pareto scaling)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 43: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/43.jpg)
Unsupervised analysis (PCA), first 3 patient (Pareto scaling)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 44: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/44.jpg)
Unsupervised analysis (PCA), first 3 patient (Pareto scaling)
Post-operation
Pre-discharge
Follow-up
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 45: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/45.jpg)
Unsupervised analysis (PCA), 6 patient (Pareto scaling)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 46: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/46.jpg)
Unsupervised analysis (PCA), 6 patient (Pareto scaling)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 47: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/47.jpg)
Unsupervised analysis (PCA), 6 patient (Pareto scaling)
Post-operation
Pre-discharge
Follow-up
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 48: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/48.jpg)
Unsupervised analysis (PCA), 6 patient (Pareto scaling)
3318_12
3317_7
3317_8 Post-operation
Pre-discharge
Follow-up
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 49: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/49.jpg)
Unsupervised analysis (PCA), 15 pazienti (Pareto scaling)
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Step 2
![Page 50: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/50.jpg)
Post-operation
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
VIP
scor
esStep 2
![Page 51: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/51.jpg)
Pre-discharge
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
VIP
scor
esStep 2
![Page 52: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/52.jpg)
Follow-up
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
VIP
scor
esStep 2
![Page 53: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/53.jpg)
Conclusion
NMR spectra has biochemical (metabolites) and therapy information
The presented model describes concisevely the metabolic covarying biopatterns related to the recovery progress of kidney transplant patients
NMR spectra plus chemometric elaboration could be used to identify patients that do not recover as they are supposed to
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
![Page 54: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/54.jpg)
Further study on signals alignment and signals interpretation
Analyze more patients in order to verify, validate and improve the results so far achieved
Single patient trajectory study
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Things to do
![Page 55: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/55.jpg)
Alignment
Hand Icoshift
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Pareto scaling
![Page 56: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/56.jpg)
Alignment
Manuale Icoshift
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Pareto scaling
![Page 57: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/57.jpg)
Individual trajectory and …
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Pareto scaling
![Page 58: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/58.jpg)
…improve class boundaries
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
Class 1 or 2?
Pareto scaling
![Page 59: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/59.jpg)
Signal identification
Class 1 : post-intervention Classe 3- follow-up
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena
δ ppm δ ppm
Pareto scaling
![Page 60: Workshop di Chemiometria 2011 - Alessandria](https://reader038.vdocuments.us/reader038/viewer/2022110310/559976b21a28ab26528b4598/html5/thumbnails/60.jpg)
Thank you for your attention!!!
Workshop di Chemiometria 2010, 4-5 Febbraio
UNIVERSITA’ DEL PIEMONTE ORIENTALE “A. AVOGADRO”
PhD Student Marco Calderisi
Centro NMR, Università di Siena