15 Identification of Known Unknowns Spectral Search Chromatogram Extracted Chromatogram


Generated Formulae


C(n1) H(n2) N(n3) O(n4)


Verify Candidate(s) Assignment Score: 85%


Predict Retention Time RT Structure d(MS) + Concentration Wavelength Sample ID Identification of Unknown Unknowns Accelerate E&L Component Characterisation


MS Structure ID Suite software helps accelerate component identifi cation for both LC/ MS and GC/MS data. The various tools in the software help elucidate each component structure effi ciently and confi dently. For known E&Ls, the semi- or fully automated workfl ow isolates compounds and searches databases to identify and list all possible candidate structures, conducting spectral comparison via mirrored plots (mass difference) and determining a hit quality index. Automated assignment then further verifi es top structure candidates by determining an assignment score and showing structural fragments and a match factor for experimental spectra.


For true unknowns, you can use the Molecular Formulae Generator to propose potential molecular formulae and then search for a target component’s accurate parent mass and predicted molecular formula to generate a ranked structure hit list. Predicted fragments are then matched to experimental spectra with automation and an additional check can be performed to predict retention time based on structural similarity to known components.


The chemical characterisation workfl ow consolidates analytical and metadata in a centralised database for easy access to information necessary for regulatory documentation and to comply with regulatory requirements, including ISO10993:18 (2020), 21 CFR Part 11 (i.e., traceability, audit trail, etc.).


Accurate Quantitation of E&Ls in Compliance


with Regulatory Guidelines Traditionally single-point calibration has been used with a single reference standard (also referred to as estimated quantitative analysis). In ISO10993-18:2020, an updated defi nition of semi-quantitative analysis has been added where the quantitation is based on the relative responses of the analyte and the surrogate reference standard, and it is now common practice for regulators to expect multiple concentration levels of standards.


Setup


Load Selected Data Files


Define Sample Information


Integrate Peaks


Generate Cailbration Curve


50mg/ml Amount (mg/mL)


1mg/ml 5mg/ml 10mg/ml 25mg/ml


Process xmg Amount (mg/mL) Review, Store & Report y= mx+b


Automatic Update of Database


Review Report


Verify Candidate(s) Assignment score: 82%


After identifying E&Ls at or above the AET, accurate quantitation is essential. MS Structure ID Suite offers a comprehensive LC/MS and GC/MS quantitation workfl ow. All xC/UV/MS data can be processed and quantitated effi ciently and accurately in a single interface - minimising transcription errors and ensuring consistency and standardisation in quantitative analysis. Using the workfl ow, unknowns are quantitated against the set of standards - peaks are identifi ed, and peak detection and integration parameters are applied to generate a calibration curve.


Concentration Wavelength


Sample ID


Accelerating E&L Studies with Effective


Knowledge Management Managing large volumes of data is very diffi cult without a well-organised system in place. Database curation allows users to fi nd the right data at the right time—helping to ensure data is accurate, high quality, relevant, and easily accessible.


Errors in the identifi cation of E&Ls can result in fl awed safety and biocompatibility assessments. Accurate identifi cation of E&Ls is made challenging by the lack of availability of authentic reference standards. To overcome this challenge, it is essential to create comprehensive proprietary databases. Having a comprehensive repository with the highest possible number of verifi ed identifi cations enables quick and confi dent identifi cation of both known and unknown E&Ls. Database curation minimises the duplication of work, saves time, and resources, and protects valuable data assets.


The presence of E&Ls is inevitable, emphasising the importance of assessing potential toxicological risks. E&L studies aim to test both extractables (the possible impact and materials of medical devices) and leachables (the actual impact and the products) to ensure the safety of the device. The accurate identifi cation and quantifi cation of E&Ls is challenging and there are many uncertainties in E&L analysis regarding the application of reference standards, reliability in identifi cation, and correct selection of dose-based thresholds. Some of this can be mitigated with the use of software solutions, like MS Structure ID Suite, which can help to ensure the precise identity and quantity of E&Ls found in all classes of medical devices - helping to safeguard patients.


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Revolutionising real-time metals monitoring operations


Metso, a global leader in minerals processing and metals refi ning, recently conducted a fi eld trial in collaboration with Sensmet, evaluating the application of Sensmet’s continuous metals monitoring technology at its Pori, Finland facilities. The trial focused on comparing Lithium and Sodium measurements using laboratory ICP-OES analysis with Sensmet’s µDOES® correlation between the two methods, particularly under challenging real-world conditions.


Traditionally, hydrometallurgical production processes relied on periodic sampling and laboratory analysis for process control. However, Sensmet’s µDOES®


enabling real-time control. This technology addresses the limitations of costly and time-consuming lab analyses.


During the trial, samples were drawn from a process producing battery-grade lithium hydroxide monohydrate from spodumene concentrate. The µDOES®


that exhibited excellent correlation with laboratory ICP-OES measurements.


Metso’s Veli-Matti Järvinen, Vice President of the Automation Product Group, expressed satisfaction with the trial outcomes, emphasising the signifi cant value anticipated from integrating µDOES®


technology into Metso’s Courier®


processes. Metso’s extensive evaluation confi rmed the outstanding performance of µDOES®


Courier® transformative potential of µDOES® HX system for battery metal production and recycling , prompting plans to incorporate this technology into selected


HX systems for lithium and sodium analysis. These advanced systems are set to be globally available in 2024, showcasing the in real-world applications.


Sensmet’s CEO, Dr Toni Laurila, highlighted the trial’s importance, stating that the comparison with laboratory ICP-OES data addresses a common query from potential customers. The trial results illustrate the remarkable analytical performance and real-time potential of µDOES®


in brine


analysis. Sensmet’s patented µDOES®


The µDOES® technology utilises atomic emission spectroscopy, employing a micro-discharge to fl ash-heat a minute volume of the


aqueous sample. This process dissociates molecular species into atoms, which, when excited, emit light at characteristic wavelengths. The µDOES®


measures this atomic emission spectrum, providing quantitative metal analysis in real-time. technology, with its continuous measurement capability, offers a user-selectable interval of 5 to 30 minutes, providing consistent


high-quality results akin to laboratory analyses. This capability, directly accessible at the process plant, minimises delays associated with lab analyses and maximises the benefi ts of real-time process monitoring.


More information online: ilmt.co/PL/nmlJ 61752pr@reply-direct.com analyser demonstrated its analytical ability in continuously optimising pressure leaching and conversion leaching, delivering results analyser, tested under actual fi eld conditions, presents an opportunity to revolutionise lithium production processes by continuous analyser. Impressively, the trial showcased a strong


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