Assure Raw Material Screening

Easy, Customizable, Automated NMR

NMRInnovation with Integrity

Competitor analysis of polymers and base oils protects intellectual property and assists in the develop-ment of new, cutting edge products. Traditionally, polymer and base oil characterization needed a highly knowledgeable NMR spectroscopist to manually interpret large numbers of NMR spectra. Now, with Assure-RMS, the spectroscopist can simply tell the software what to do.

Define the steps for spectra analysis according to your own criteria, then watch the fully automated acquisition, analysis, and reporting software rapidly evaluate your materials, for both competitor analysis and R&D and production support. Chemometric analysis within Assure-RMS makes a rapid distinction between acceptable products or starting materials and materials failing product specifications.

Example Schematic for Customization ofAssure-RMS Software on Poly(Vinyl) Alcohol

Identify Possible Constituents

OHn

O

OH3C

Polyvinyl alcohol(PVOH)

Polyvinyl acetate (PVAc)

Assign Spectral Components(Compound, Atom type, etc.)

PVAc,CH

H2O PVOH, CH

PVAc,CH2

PVAc,CH3

PVOH,CH2

Define Equation for Analysis

Define Reporting Mechanism

Tools for Customization

Spectral Database Buildern Ensures reference spectra are readily

available for any analysisn Enables direct import into Assure-RMS

Method Builder

Interactive Method Buildern Facilitates rapid method build-up and

evaluation procedure

User-Defined Equationsn Encodes user-specific analysis methods

using python scriptsn Provides reporting of spectral information

as required

Chemometric Tooln Enables the generation and use of Bucket

tables, Quantile plots, SIMCA Modelsn Material Classificationn PLS regression

Characterization of Polymers and Base Oils

Define NMR, Your Way

Botanical Characterization of Ginseng and BlueberryWith Assure-RMS the identity, purity, quality and strength determination of botanical material can now be reported in full automation. When used with user-defined chemometric models and NMR Spectral Databases, the component match and classification features provide simultaneous quantitative and qualitative assessment of botanical extracts. Outlier detection tools in Assure-RMS assist with the identification of adulterants, known impurities, residual solvents, unexpected materials, and component change with changes in growing conditions and processing methods. Assure-RMS provides an automated solution for material assessment.

Ginseng root extract is used as a traditional botanical wellness supplement. The North American species is highly prized, and manufacturers are focused on securing market share through Growth Location, Species Identification and Product Development.

Blueberry leaf extract is used in traditional medicine in Canada. Quality issues are related to Species Identification and the Quantification of Key Components to determine expected product performance.

PASS

Assure-RMS SIMCA Classification Tool identifies a ginseng sample as a North American Ginseng (Panax quinquefolius) from a farm in Delhi, Ontario, Canada.

Outliers

Assure-RMS Quantile Plot Tool identifies product differences - Component Outliers - between a North American Ginseng model (multicolored) and a test sample (black). Identity of Component Outliers are identified using a user-defined Spectral Database.

Compound Mean % (mol)Ontario Landrace

#5

Mean % (mol)Asian Ginseng

Reference 100.00 100.00Ginsenosides (1.59 ppm) 1.60 0.71Sucrose 7.66 2.76Maltose

Quantification results provide assistance with product development.

Automated data acquisition, processing and analysis

Material passes product requirements:n Species identified as Vaccinium angustifolium

(low bush blueberry)n Key Components are identified and present in

expected amountsn Product meets quality expectations and does

not contain unexpected materials

Product details are additionally reported:n Classification resultsn Component identityn Quantification results

Features

Automated ReportingAssure-RMS provides automated, customizable reporting of material identity, component identity and quantification and classification including: n QC Pass/Fail Reportn Detailed Expert Reportn Custom Reportsn Exportable Excel Summary

System Suitability Test - Assure-SST The fully automated suitability test validates instrument performance and maintains the system through shim maintenance, enabling operation in GLP/GMP environments. The validation covers:n 1H Lineshapen 1H, 13C, 19F and 31P Sensitivityn Temperature Calibrationn User Defined ExperimentsAssure-SST is also available as a standalone product.

User-Defined QuantificationQuantification standards for any supported nuclei are easily definable, enabling the user to set the thresholds for standard pass/fail criteria in accordance with institutional standards. Instrument quantification calibration is maintained in full automation. Result reporting options include, reported to relative or total intensity:n Absolute molar or weightn Relative molar or weight

NMR Spectral DatabaseComponent identification relies on matching with an NMR Spectral Database (SBASE). When using Assure-RMS software, both Bruker-supplied or user-generated SBASES enable screening of many components simultaneously. Assure-RMS SBASE Set 1 is supplied with a sbase of 40 common chemicals, including 1D and 2D spectra at 300, 400 and 600 MHz. Additional Assure-RMS SBASES are optionally available, including:n Assure-RMS SBASE Set 2n Assure-Aloe SBASEn Assure-Heparin SBASE

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assure@bruker-biospin.com www.bruker.com/assure