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Final Report

Title Characterisation of Sample Report

Job No 2016/11/12-34 AS No. 1234A

Client Example Contact Sample

Author Example report Signed

Date 25th November 2016

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Contents 1. Study Summary Page 3

2. Samples/Appearance Page 3

3. Analytical Methods & Results Page 4

3.1 FT-IR Spectroscopy Page 4

3.2 UV-Vis Spectroscopy Page 7

3.3 Qualitative 1H NMR Spectroscopy Page 10

3.4 Qualitative 13C NMR Spectroscopy Page 13

3.5 HPLC-Mass Spectrometry Page 16

o 3.5.1 Detailed Analysis of Mass Spectrometry Results Page 21

3.6 Ashing for inorganics Page 26

3.7 Coulometric Water Content Determination Page 27 4. Conclusion Page 29

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1. Study Summary The chemical structure of Sample Report was characterised. Spectroscopic analysis included FT-IR spectroscopy, UV-vis spectroscopy and qualitative 1H and 13C NMR spectroscopy.

HPLC-UV analysis confirmed the purity of the sample. Further analysis by HPLC-MS (TOF) determined the identity of the impurities detected by HPLC-UV. Additional analysis included thermogravimetric analysis to determine the inorganic content and water content determination by oven coulometry.

2. Samples/Appearance

Sample Name Batch No Ref No Appearance

Sample Report Lot A123 2016/11/12-34 Sample Report

Product Name C.I. Sample Report

CAS Number Sample Report

EC Number Sample Report

EU Chemical Name Sample Report

IUPAC Name Sample Report

Molecular Formula Sample Report

Molecular Weight Sample Report

Structure

Structure removed for Sample Report

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3. Analytical Methods & Results All volume determinations were made using autopipettors unless stated otherwise. 3.1 FT-IR Spectroscopy

Fourier-Transform Infrared Spectroscopy with ATR Accessory

Instrument Sample Report

ATR Accessory Sample Report

Scan Range / cm-1 Sample Report

No. of Scans Sample Report

Background Subtraction Sample Report

Resolution Sample Report

Sample Preparation:

By clean spatula, approximately 50 mg of sample was taken and analysed via the FT-IR method above. The temperature at which this analysis was conducted was 24.0 oC. The resulting spectra are shown overleaf:

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FT-Infrared Spectra: Sample Report: Full Spectrum:

400 - 2000 cm-1:

2000 - 4000 cm-1:

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FTIR Interpretation:

Wavenumber / cm-1 Assignment

1650 - 1550 C=O

1450 OH

1218 C-O

1162 - 1146 C-OH

763 Ar

1488 Ar C=C

1448 C-N

1300 - 1100 C-O + Ar-OH

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3.2 UV-Vis Spectroscopy

Sample Preparation:

An approximate 1000 ppm sample stock solution was prepared by adding 10 mg of sample to 10 ml volumetric flasks, dissolving in text removed for sample report by sonicating for 30 mins, allowing to cool and then making up to volume text removed for sample report buffer solution.

100 µl of the 1000 ppm stock solution was pipetted into a 10 ml volumetric flask and made to volume with text removed for sample report buffer resulting in a 10 ppm sample solution. The resulting solution was then transferred to a quartz UV cuvette and analysed with baseline correction via the UV/Vis method above with text removed for sample report buffer solution as the blank.

Sample I.D

Sample Mass / mg

Solvent [Sample] /

ppm [Sample] assuming 100% purity / mM

Sample Report

xx.x text removed for

sample report xx x.xxx

UV/Vis Spectroscopy – Scan Mode

Instrument Sample Report

Cuvette Type Sample Report

Scan Type Sample Report

Scan Range / nm Sample Report

Temperature / oC Sample Report

Scan Rate / nm min-1 Sample Report

Average Time / s Sample Report

Data Interval / nm Sample Report

Source Changeover / nm Sample Report

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UV-vis Spectra: Text removed for sample report

Sample Report:

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Extinction Co-efficient Data:

* text removed for sample report Text removed for sample report

Sample I.D Molecular

Weight

UV Sample Concentration*

/ mM Absorbance

Wavelength / nm

ε / Abs. M.cm-1

Sample Report

xxx.xx x.xxx

x.xxx xxx xxxx

x.xxx xxx xxxx

x.xx xxx xxxxx

x.xxx xxx xxxxx

x.xxx xxx xxxxx

Sample I.D Molecular

Weight

UV Sample Concentration*

/ mM Absorbance

Wavelength / nm

ε / Abs. M.cm-1

Sample Report

xxx.xx x.xxx

x.xxx xxx xxxx

x.xxx xxx xxxx

x.xx xxx xxxxx

x.xxx xxx xxxxx

x.xxx xxx xxxxx

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3.3 Qualitative 1H NMR Spectroscopy

Qualitative 1H NMR Spectroscopy

Instrument Sample Report

Frequency / MHz Sample Report

Probe Sample Report

Pulse Program Sample Report

Size of FID Sample Report

Solvent Sample Report

Number of Scans Sample Report

Dummy Scans Sample Report

Sweep Width / Hz Sample Report

Decay FID Resolution / Hz Sample Report

Acquisition Time / sec Sample Report

Receiver Gain Sample Report

Dwell Time / µsec Sample Report

Pre-scan Delay / µsec Sample Report

Temperature of Acquisition / K Sample Report

Delay Time / sec Sample Report

Nucleus Sample Report

90o Pulse Width / sec Sample Report

Power of Pulse / W Sample Report

Frequency of Observed Channel / MHz Sample Report

Sample Preparation: To a 7 ml vial, approximately 15 mg of sample was accurately weighed and dissolved in text removed for sample report with sonication and gentle heating to ensure maximum dissolution. The resulting solutions was transferred to an NMR tube and analysed via the qualitative 1H method above and 13C NMR below:

Sample I.D Sample Mass / mg NMR Solvent

Sample Report x.xx xxxx

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1H NMR Spectra: Full Spectrum:

7.3 – 8.4 ppm: 1H NMR Interpretation

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Structure removed for Sample Report

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text removed for sample report text removed for sample report text removed for sample report

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3.4 Qualitative 13C NMR Spectroscopy

Qualitative 13C NMR Spectroscopy

Instrument Sample Report

Frequency / MHz Sample Report

Probe Sample Report

Pulse Program Sample Report

Size of FID Sample Report

Solvent Sample Report

Number of Scans Sample Report

Dummy Scans Sample Report

Sweep Width / Hz Sample Report

Decay FID Resolution / Hz Sample Report

Acquisition Time / sec Sample Report

Receiver Gain Sample Report

Dwell Time / µsec Sample Report

Pre-scan Delay / µsec Sample Report

Temperature of Acquisition / K Sample Report

Delay Time, D1 / sec Sample Report

Nucleus Sample Report

90o Pulse Width / sec Sample Report

Power of Pulse / W Sample Report

Frequency of Observed Channel / MHz Sample Report

13C NMR Spectra: Full Spectrum:

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Sample Report: Sample Report: 13 C NMR Interpretation

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Structure removed for Sample Report

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Example Report: Text Removed Text Removed Text Removed Example Report: Text Removed Text Removed Text Removed Text Removed

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3.5 High Performance Liquid Chromatography

High Performance Liquid Chromatography

Instrument Sample Report

Column Sample Report

Column Oven / ºC

Sample Report

Quaternary Pump

Sample Report Sample Report

Sample Report Sample Report

Sample Report Sample Report

Sample Report Sample Report

Gradient Timetable

Sample Report Sample Report Sample Report

Sample Report Sample Report Sample Report

Sample Report Sample Report Sample Report

Sample Report Sample Report Sample Report

Sample Report Sample Report Sample Report

Sample Report Sample Report Sample Report

Sample Report Sample Report Sample Report

Runtime / mins

Sample Report

Injection volume / µl

Sample Report

DAD Detector Sample Report Sample Report

Sample Report Sample Report

Mass Spectrometry

Instrument Sample Report

Source Sample Report

Scan Mode Sample Report

Gas Temperature / ºC Sample Report

Gas Flow Rate / ml/min Sample Report

Nebuliser Pressure / psig Sample Report

Sheath Gas Temperature / ºC Sample Report

Sheath Gas Flow Rate / ml/min Sample Report

VCap / V Sample Report

Fragmentor / V Sample Report

Skimmer / V Sample Report

Acquisition Rate / spectra per sec Sample Report

Mass Range / m/z Sample Report

Sample Preparation: Approximately 200 mg of sample was accurately weighed to 100 ml sealable plastic jars. Approximately 25 ml of text removed for sample report was then added. The vessels were then sealed and sonicated for 20 minutes. To this solution was added

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an additional 50 ml of appropriate solvent followed by sonication for a further 20 minutes. The solutions were then quantitatively transferred to 100 ml volumetric flasks and made to volume with the appropriate solvent, yielding approximate 2000 ppm solutions. The resulting solutions were transferred to HPLC vials and analysed via the above method with water and acetonitrile as the blanks. The table overleaf shows the sample mass and solvent details for each sample:

Sample I.D Sample Mass / mg Solvent Mass Spec Ionisation Mode

Sample Report xxx.x example example

HPLC-UV-MS Chromatograms: TIC:

UV:

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UV Zoom: TIC UV Overlay: TIC UV Overlay Zoom:

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UV Peak Integration List:

Suspected Structure:

Chemical Formula = Example

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Structure removed for Sample Report

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Summary of Peak Identification:

Retention Time / mins

Area %

Suspected Formula

Suspected I.D.

xx.xx x.xx Example Report

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xx.xx xx.xx Example Text removed for example report

xx.xx x.xx Example Report

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3.5.1 Detailed Analysis of Mass Spectrometry Results: Peak xx.xxx mins: Zoomed: Text removed All text removed for sample report ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------:

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All text removed for sample report ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------: Text removed: All text removed for sample report ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------:

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Structure removed for Sample Report

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Peak xx.xxx mins: Zoomed: Text removed: All text removed for sample report ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------: All text removed for sample report ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------:

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Peak xx.xxx mins: Zoomed:

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All text removed for sample report ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------:

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3.6 Ashing for inorganics Sample Preparation:

Approximately 250 mg of sample was accurately weighed into a pre-dried, weighed porcelain crucible and the total mass recorded.

The sample was then placed in a muffle furnace and heated to 750oC and held at that temperature for 2 hrs.

The sample was then allowed to cool and reweighed.

Sample Empty

crucible mass / g

Crucible + sample mass / g

Mass of sample /

g

Mass of crucible + residue /

g

Mass of Residue /

g

% w/w Residue

Sample Report

xx.xxxxx xx.xxxxx

xx.xxxxx xx.xxxxx xx.xxxxx x.xx

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3.7 Coulometric Water Content Determination

Oven Coulometry

Instrument Sample Report

Hydranal Reagent Sample Report

Gas Flow Rate (air) / ml/min Sample Report

Oven Temperature / oC Sample Report

Extraction time / seconds Sample Report

Coulometer Generator type Sample Report

Coulometer Generator current / mA Sample Report

Start Conditions – Pause / seconds Sample Report

Start Drift / g min-1 Sample Report

Titration rate Sample Report

Stop Criterion Sample Report

Standard and Sample Preparation: Prior to sample analysis, approximately 100 mg of text removed for sample report was weighed to coulometric vials and analysed via the above coulometry method. Text removed for sample report Following this analysis, approximately 50 mg of sample was weighed to coulometric vials in triplicate and analysed via the coulometric above method. A table of accurate sample masses is shown below:

Sample I.D Sample Mass A /

mg Sample Mass B / mg Sample Mass C / mg

Sample Report xx.xx xx.xx xx.xx

Results: The water standard results are shown below:

Standard #

Standard Mass / mg

Water Content /

g Water Content /

ppm Water Content

/ %

x xxx.xx xxxx.xx xxxxx.x x.xx* x xxx.xx xxxx.xx xxxx.x x.xx x xx.xx xxxx.xx xxxxx.x x.xx

Mean x.xx

*Text removed for sample report-----------------------------------------------------------

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The analytical sample results are shown below:

Sample I.D Sample

# Sample Mass

/ mg Water

Content / µg Water Content

/ ppm Water

Content / %

Sample Report:

x xx.xx xxx.xx xxxx.x x.xx x xx.xx xxx.xx xxxx.x x.xx

x xx.xx xxx.xx xxxx.x x.xx

Mean xxxx.xx x.xx

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4. Conclusion

A summary of the results for the Sample Report sample is shown below:

Analytical Technique Result

FTIR Spectrum acquired 1H NMR Spectrum acquired 13C NMR Spectrum acquired

UV/Vis / max + Extinction coefficient (Abs M-1 cm-1)

Sample report

HPLC Area % Purity Sample report

Any HPLC Impurities >1% area (Number)? Yes (2)

Water Content / %w/w x.xx

Ash Content / %w/w x.xx

FTIR

Key functional groups identified are as expected from a substance with the structure given

1H NMR Interpretation of the peaks confirms the structure and purity

13C NMR

Interpretation of the peaks confirms the structure and purity

UV/Vis The peak at text removed is consistent with text removed.

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Purity The sample has 2 HPLC impurities >1%

Retention Time / mins

Area %

Suspected Formula

Suspected I.D.

xx.xx x.xx Sample report Text removed for Sample report

xx.xx xx.xx Sample report Text removed for Sample report

xx.xx x.xx Sample report Text removed for Sample report

Water Content

The sample supplied is dry with minimum moisture content

Ash Content Small quantity of ash was detected indicating that the sample supplied contain a small amount of inorganic substances