Introduction:

This repository contains the experimental data discussed in the thesis:

Diagnostic and Theranostic Systems

Maria L. Odyniec
Supervisors: Steven D. Bull and Tony D. James
Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, U.K.

Email: s.d.bull@bath.ac.uk ; t.d.james@bath.ac.uk

General:
This repository contains:
•	Folders containing the 1H NMR, 13C NMR, Mass Spectra and Infrared Spectra for all probes and intermediates discussed within thesis from the experimental section.  

•	Folders containing spectroscopic fluorescence analysis and UV-VIS data of all probes discussed. 

•	PDF of all processed NMR spectra inform the experimental section.

Available data:

PDF: NMR Data Processed

Folder: Benzimidazole
Folder: Fluorescence 
	Excel – ESIPT1 buffer screen
	Excel – ESIPT1- CTAB- ONOO- titration
	Excel – ESIPT1 – HSA titration with ONOO-
	Excel – ESIPT1-HSA ONOO- titration
	Excel – ESIPT1 ONOO- titration pH = 7.3 
	Excel – ESIPT1 ONOO- titration pH = 8.2
	Excel – ESIPT1-2 Selectivity
	Excel – ESIPT1-2 UV-VIS
	Excel - 	ESIPT2 buffer screen
	Excel - 	ESIPT2 ONOO- titration
	Excel – ESIPT3 Selectivity 
	Excel – ESIPT3 buffer screen
	Excel - ESIPT3 – UV-VIS
Excel - ESIPT-Br ONOO- titration
	Excel – ESIPT-Br Selectivity 
	Excel – ESIPT-Br – UV-VIS
Excel - ESIPT-CN ONOO- titration
	Excel – ESIPT-CN Selectivity 
	Excel – ESIPT-CN – UV-VIS
Excel - ESIPT-Di ONOO- titration
	Excel – ESIPT-Di Selectivity 
	Excel – ESIPT-Di – UV-VIS
Excel – ESIPT-N(Et)2 ONOO- titration
	Excel – ESIPT-N(Et)2 Selectivity 
	Excel – ESIPT-N(Et)2 – UV-VIS
Folder: IR 
	Word – 4.7 IR
	Word – 4.8 IR
	Word – 4.9 IR
	Word – 4.10a IR
Word – 4.10b IR
Word – 4.10c IR
Word – ESIPT1 IR
Word – ESIPT2 IR
Word – ESIPT3 IR
Word – ESIPT-Br IR
Word – ESIPT-CN IR
Word – ESIPT-Di IR
Word – ESIPT-N(Et)2 IR
Folder: Mass Spec
	PDF – 4.7 MS
PDF – 4.8 MS
PDF – 4.10a MS
PDF – 4.10b MS
PDF – 4.10c MS
PDF – ESIPT1 + ONOO- MS
PDF – ESIPT1 MS
PDF – ESIPT2 + ONOO- MS
PDF – ESIPT2 MS
PDF – ESIPT3 + ONOO- MS
PDF – ESIPT3 MS
PDF – ESIPT-Br + ONOO- MS
PDF – ESIPT-Br MS
PDF – ESIPT-CN + ONOO- MS
PDF – ESIPT-CN MS
PDF – ESIPT-Di + ONOO- MS
PDF – ESIPT-Di MS
PDF – ESIPT-N(Et)2 + ONOO- MS
PDF – ESIPT-N(Et)2 MS
Folder: NMR 
Folder: 4.7 
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 4.8 Carbon		
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 4.8 Proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 4.10a Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 4.10a Proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 4.10b Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 4.10b Proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 4.10c 
FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: ESIPT1 Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: ESIPT1 Proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: ESIPT2
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: ESIPT3
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: ESIPT-Br Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: ESIPT-Br Proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: ESIPT-CN Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: ESIPT-CN proton 
FID DATA - 1H NMR Labelled Proton_01.fid	
Folder: ESIPT-Di Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: ESIPT-Di Proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: ESIPT-(NEt)2 
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
	
Folder: Coumarin
Folder: Fluorescence
	Excel- 3.10 ONOO- titration
	Excel – 3.10 – ROS selectivity
	Excel – 3.10 UV-VIS
	Excel - 3.11 ROS selectivity
	Excel – 3.11 – ONOO- titration
	Excel – 3.11 UV-VIS
	Excel – CC-RNS- ROS selectivity
	Excel – CC-RNS – ONOO- titration
	Excel – CC-RNS UV-VIS
	Excel-   CI-RNS – ONOO- titration summary
	Excel – CI-RNS – ONOO- titration
	Excel – CI-RNS – ROS Selectivity
	Excel – CI-RNS – UV-VIS
	Excel – Cou-Biotin – ONOO- titration
	Excel – Cou-Biotin – UV-VIS 
	Excel – Cou- Morph – ONOO- titration
	Excel – Cou-Morph- UV-VIS
	Excel – Cou-TPP Cou-Biotin, Cou-Morph – Selectivity
	Excel – Cou-TPP ONOO- titration
	Excel – Cou-TPP – UV-VIS
Folder: IR 
	Word- 3.2 IR 
	TIF – 3.3 IR
	TIF – 3.4 IR 
	Word – 3.5 IR
	Word – 3.6 IR
	Word – 3.7 IR
	Word – 3.8 IR 
	Word – 3.9 IR 
	Word – 3.10 IR
	Word – CC-RNS IR 
	Word – CI-RNS IR
	Word – Cou-biotin IR 
	Word – Cou-Morph IR 
	TIF – Cou-TPP IR 
Folder: Mass Spec
	PDF- 3.2 MS 
	PDF – 3.3 MS
	PDF – 3.4 MS 
	PDF – 3.5 MS 
	PDF – 3.6 MS 
	PDF – 3.7 MS 	
	PDF – 3.8 MS 
	PDF – 3.9 MS 
	PDF – 3.10 + ONOO- MS 
	PDF – 3.10 MS 
	PDF – 3.11 + ONOO- MS
	PDF – 3.11 MS
	PDF – CC-RNS + ONOO- MS 
	PDF – CC-RNS MS 
	PDF – CI-RNS + ONOO- MS
	PDF – CI-RNS MS
	PDF – Cou-Biotin + ONOO- MS
	PDF – Cou-Biotin MS 
	PDF – Cou-Morph + ONOO- MS 
	PDF – Cou-Morph MS 
	PDF – Cou-TPP + ONOO- MS 
	PDF – Cou-TPP MS 
Folder: NMR 
Folder: 3.2
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 3.3 Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 3.3 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 3.4 Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 3.4 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 3.5
FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 3.6 
FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 3.7
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 3.8
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 3.9 Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 3.9 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 3.10
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: CC-RNS Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: CC-RNS Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: CI-RNS
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: Cou-Biotin
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: Cou-Morph
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: Cou-TPP
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Mnova  - 3.11 	
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
	 
Folder: Fluorescein
Folder: Fluorescence
	Excel – MO.F-3 amino acid selectivity
	Excel – MO.F-3 – GSH titration, esterase constant
	Excel – MO.F-3 UV-VIS
	Excel-  MO.F-3 – Esterase titration, GSH constant.
	Excel – PF2-Gal – B-gal titration time drive
	Excel – PF2-Gal – B-gal titration spectra
	Excel – PF2- Gal – UV-VIS
	Excel – PF2-GSH – amino acid selectivity
	Excel – PF2-GSH – GSH titration spectra
	Excel- PF2- GSH – UV-VIS
	Excel – PF3-Gal – H2O2 titration time drive
	Excel – PF3-Gal – H2O2 titration with and without B-gal spectra
	Excel – PF3-Gal – UV-VIS
	Excel – PF3-Gal – B-gal titration spectra
	Excel – PF3-Gal – B-gal titration time drive
	Excel – PF3-Gal ROS selectivity
	Excel – PF3-Glc Celtec2 and H2O2 fluorescence
	Excel – PF3-Glc GOX titration
	Excel – PF3-Glc ROS selectivity
	Excel – PF3-Glc- UV-VIS
Folder- IR
	Word- 2.2 IR 
	Word- 2.3 IR
Word- 2.5 IR
Word- 2.8 IR 
Word- 2.10 IR
Word- 2.11 R
Word- 2.16 IR
Word- 2.17 IR
Word- 2.18 IR
Word- MO.F-2 IR
Word- MO.F-3 IR
Word- PF2-Gal IR
Word- PF2-GSH IR
Word- PF3-Gal IR
Word- PF3-Glc IR
Folder: Mass Spec
	PDF – 2.2 MS 
	PDF – 2.3 MS
	PDF – 2.5 MS
	PDF – 2.6 MS
	PDF – 2.10 MS
	PDF – 2.11 MS
	PDF – 2.16 MS
	PDF – 2.17 MS
	PDF – 2.18 MS
	PDF – MO.F-2 MS
	PDF – MO.F-3 MS
	PDF – PF2-Gal MS
	PDF – PF2-GSH MS
	PDF – PF3-Gal MS
	PDF – PF3-Glc MS
Folder: NMR 
Folder: 2.1 proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 2.2 
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 2.3
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 2.5
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 2.6
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 2.10 Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 2.10 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 2.11
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 2.16 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 2.17
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 2.18 
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: MO.F-2 Proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: MO.F-3
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: PF2-Gal carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: PF2-Gal Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: PF2-GSH Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: PF3-Gal 
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: PF3-Glc 
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
MNova: MO.F-2 Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
MNova: PF2-GSH Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid

Folder: Resorufin 
Folder: Fluorescence
	Excel - Pinkment-Amide ONOO- titration
	Excel – Pinkment-Amide ROS selectivity
	Excel – Pinkment-Amide – UV-VIS
	Excel – Pinkment-GSH GSH titration only
	Excel – Pinkment-GSH GSH titration, H2O2 constant
	Excel – Pinkment-GSH ONOO- and GSH studies
	Excel – Pinkment-GSH Selectivity
	Excel – Pinkment-GSH thiol studies with ONOO-
	Excel - Pinkment-GSH, GSH titration, H2O2 constant.
	Excel – Pinkment-OAc – H2O2 titration
	Excel – Pinkment-OAc – Hydrazine titration – timedrive
	Excel – Pinkment-OAc – PLE and H2O2 titration spectra
	Excel – Pinkment-OAc – PLE and H2O2 titration time 
	Excel – Pinkment-OAc – PLE titration
	Excel – Pinkment-OAc – H2O2 and PLE control.
	Excel – Pinkment-OAc – hydrazine titration spectra 
	Excel – Pinkment-OAc – UV-VIS
	Excel – Pinkment-OH -UV-VIS 
	Excel – Pinkment-OH – H2O2 titration
	Excel – Pinkment-OH – ONOO- titration
	Excel – Pinkment-OH selectivity
	Excel – Pinkment-OH thiol studies with ONOO- spectra
	Excel – Pinkment-OH with ONOO- and GSH spectra
	Excel – Pinkment-OMe – Buffer fluorescence tests
	Excel – Pinkment-OMe Fluorescence in DMSO (1)
	Excel – Pinkment-OMe – UV-VIS
	Excel – Pinkment-TBS – H2O2 Control
	Excel – Pinkment-TBS – H2O2 titration, TBAF constant
	Excel – Pinkment- TBS ONOO- and TBAF control tests 
	Excel – Pinkment-TBS ONOO- titration
	Excel – Pinkment-TBS selectivity
	Excel – Pinkment-TBS- TBAF titration
	Excel – PR1 – Pinkment-OH hydrazine time drive
	Excel – PR1 – Pinkment-OH hydrazine spectra
	Excel – PR1- GSH and ONOO- studies. 
Folder: IR
	Word- 1.13 IR 
	Word- 1.14 IR 
	Word- 1.15 IR 
	Word- 1.16 IR 
	Word- 1.17 IR 
	Word- 1.22 IR 
	Word- 1.23 IR 
	Word- 1.24 IR 
	Word- Pinkment-Biotin IR 
Folder: Mass Spec
	PDF – 1.13 MS 
	PDF – 1.14 MS
	PDF – 1.15 MS
	PDF – 1.17 MS
	PDF – 1.22 MS
	PDF – 1.23 MS
	PDF – 1.24 MS
	PDF – Pinkment-OH C19H11NO4 intermediate MS
	PDF – Pinkment-OH MS with ONOO- (resorufin)
	PDF – Pinkment-OH MS
	PDF – Pinkment-Biotin MS
Folder: NMR 
Folder: 1.2 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 1.3 Proton
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 1.4 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 1.5 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 1.6 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 1.13
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 1.14
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 1.15 
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 1.17
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 1.22 Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 1.33 Proton
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 1.23 Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 1.23 Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: 1.24 Pinkment-OMe Carbon
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: 1.24 Pinkment-OMe Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: Pinkment-Biotin
	FID DATA - 1H NMR Labelled Proton_01.fid
FID DATA - 13C NMR Labelled Carbon_01.fid
Folder: Pinkment-OAc Proton
	FID DATA - 1H NMR Labelled Proton_01.fid
Folder: Pinkment-OH- NMR studies (GSH and ONOO-)
FID DATA - 1H NMR Labelled Proton_01.fid
Folder: Pinkment-OH Proton
	FID DATA - 1H NMR Labelled Proton_01.fid