🎤 Presenter: Christopher Freye (Los Alamos National Laboratory)💾 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_1_Freye_10783a9cf3.pdf">PDF presentation</a><h3>Abstract</h3>Two-dimensional gas chromatography (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=2">GC×GC</a>) when coupled with mass spectrometry (MS) especially high-resolution mass spectrometry (HRMS) provides the ideal technique to discover minute chemical changes. However, GC×GC analyses result in extremely large datasets (GBs of information) wherein the statistically significant chemical changes are buried within the background chemical matrix. To combat these issues, many chemometric techniques have been developed or applied. Recently we introduced a new chemometric technique for GC-MS termed alteration analysis (ALA) and two-dimensional correlation (2DCOR) which can be used to discover statistically significant chemical changes across a series of chromatograms and understand the relationship between the statistically relevant changes. ALA generates three sets of information, the basic alteration map (BAM) which is the magnitude of the change, the synchronous alteration map (SAM) which describes the linear change, and the asynchronous alteration map (AAM) which describes the non-linear change. 2DCOR can then be used to understand the relationship between the chemical changes but 2DCOR can also resolve the sequence of the changes. A workflow for GC×GC-MS will be demonstrated. Special attention will be given to what differentiates the GC×GC work flow from GC for both the ALA and 2DCOR.<h3>Video Transcription</h3>The presentation focuses on how advanced mathematical and chemometric methods can be used to extract meaningful information from highly complex chromatographic data, especially in multidimensional chromatography coupled with mass spectrometry (GC×GC-MS, LC-MS).<h4>Why traditional data analysis falls short</h4>Modern multidimensional chromatography generates extremely large datasets, often containing billions of data points. Visual inspection, peak tables, or classical identification-based workflows are impractical—especially when:<ul><li>Samples are highly complex (e.g. petroleum, metabolomics, high explosives)</li><li>Most compounds are unknown unknowns</li><li>The key question is not what the compounds are, but whether samples differ and how</li></ul>Program managers and decision-makers are primarily interested in detecting statistically significant changes, not exhaustive compound identification.<h4>Introduction of Alteration Analysis (ALA)</h4>To address subtle, trend-based changes across series of chromatograms, the speaker introduces Alteration Analysis (ALA), a chemometric approach adapted from spectroscopy and applied to chromatography.ALA quantitatively evaluates how individual data points change across multiple samples, allowing detection of:<ul><li>Extremely subtle trends</li><li>Overlapping peaks</li><li>Changes hidden in noise or baseline interference</li></ul>Key ALA outputs include:<ul><li>BAM (Basic Alteration Map): magnitude of change</li><li>SAM (Systematic Alteration Map): linear changes</li><li>AM (Alteration Map): nonlinear changes</li></ul>Even changes as small as 1% per sample can be detected reliably, including peaks that are heavily overlapped.<h4>Beyond detection: understanding relationships with 2D Correlation</h4>Once statistically significant changes are identified, two-dimensional correlation analysis (2D-COR) is used to understand relationships between changing compounds, including:<ul><li>Whether compounds are correlated or anti-correlated</li><li>The sequence of changes over time (which changes happen first)</li></ul>This is especially critical for degradation and aging studies, where intermediate species may appear and disappear before the final state—information that traditional methods like Fisher ratio or PCA often miss.<h4>Solving GC×GC challenges with tiling</h4>GC×GC data introduces additional challenges due to:<ul><li>Peak misalignment</li><li>Exponential data growth during correlation calculations</li></ul>The presenter explains how tile-based approaches reduce data dimensionality, overcome alignment issues, and make ALA and 2D correlation computationally feasible—even for massive GC×GC-MS datasets.<h4>Real-world application: explosive aging studies</h4>The methodology was applied to aging and decomposition of high explosives, where:<ul><li>Over 250 chemical changes were identified</li><li>Many intermediate species would have been missed using traditional comparisons</li><li>ALA combined with 2D correlation enabled reconstruction of degradation pathways</li><li>The most significant change was not necessarily the first change, a critical insight for risk assessment and stability studies</li></ul><h4>Key takeaway</h4>By combining Alteration Analysis and 2D correlation, the approach:<ul><li>Detects statistically guaranteed chemical changes</li><li>Handles subtle, overlapped, and noisy signals</li><li>Determines magnitude, type, interrelationships, and order of changes</li><li>Shifts chromatographic data analysis from identification-driven to decision-driven</li></ul>This math-driven workflow enables faster, more reliable interpretation of complex chromatographic datasets and provides actionable insights for applications such as explosive aging, pharmaceutical degradation, and complex mixture analysis.<blockquote>This text has been automatically transcribed from a video presentation using AI technology. It may contain inaccuracies and is not guaranteed to be 100% correct.</blockquote>

Discovery analysis for GCxGC trends using alteration and 2D correlation (Chris Freye, MDCW 2026)

Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 9th February 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring you technical note by Agilent Technologies, presentation by MDCW / University of Copenhagen and application notes by Shimadzu and Thermo Fisher Scientific!<h3>1. Agilent Technologies: What Causes Spots on <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?instrumentationItems=19&amp;manufacturerItems=1&amp;search=PLOT">PLOT Columns</a>? Will It Affect the Performance of the Column?</h3><ul><li>Technical note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/te_what_causes_spots_plot_columns_affecting_performance_5994_8775en_agilent_3b7180512a.pdf">Full PDF for download</a></li></ul>Spots on porous layer open tubular (PLOT) columns are caused by small voids in the stationary phase coating inside the tube. These spots are areas where there is an uneven coating or lack of phase. It is normal to find some voids in the phase coating of PLOT columns. The stationary phase in PLOT columns is an opaque, solid, and porous material. In many Agilent PLOT columns such as the GS-Alumina phases, molecular sieves, porous polymers (Q and U), and the GS-OxyPLOT, the stationary phase is visible as a white powder. For many PLOT columns, the stationary phase fill solution is a viscous suspension of particles that are less than 10 microns in diameter. The phase is coated using a dynamic process in which a plug of fill solution is pushed through the tubing, and the plug’s speed and viscosity determines the thickness of the stationary phase layer. Once the PLOT’s stationary phase is deposited, it is held in place by electrostatic charge, chemical interactions between particles, and/or binding agents. In wall‑coated open tubular (WCOT) columns, stationary phases such as polysiloxanes or polyethylene glycols are immobilized by chemical bonding to the glass surface and cross-linking between polymer strands. Because this type of bonding and cross‑linking is not possible with PLOT phases, the result is a stationary phase layer that is both fundamentally different and inherently less stable in PLOT columns than in WCOT&nbsp;columns.<h3>2. MDCW / University of Copenhagen: One-shot tensor decomposition of full-scale GC×GC-VUV datasets for resolving petrochemical groups</h3><ul><li>Presentation</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/O_17_Schneide_67c8ff7866.pdf">Full PDF for download</a></li></ul>The presentation introduces a novel all-samples-at-once, shift-invariant tri-linear tensor decomposition approach for the analysis of full-scale <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?search=GC%C3%97GC-VUV">GC×GC-VUV</a> datasets, aimed at resolving and quantifying petrochemical groups. Traditional template-based or pixel-based methods struggle with retention-time shifts and co-eluting compounds, often requiring manual intervention and prior chemical knowledge. The proposed approach leverages the intrinsic low-rank structure of GC×GC-VUV data to enable robust, automated group-level analysis across multiple samples simultaneously.At the core of the method is a shift-invariant tri-linear model, conceptually related to PARAFAC and multivariate curve resolution, but extended using frequency-domain (FFT-based) modeling to explicitly account for chromatographic peak shifts. By decomposing the entire dataset in one step, the model provides accurate estimates of peak landscapes, VUV spectra, and relative peak areas, while remaining agnostic to retention-time variability. Importantly, the approach requires only a small number of tunable parameters, making it practical for routine use.The method was demonstrated on a case study involving 14 petrochemical gas-oil samples, including straight-run, hydrotreated, hydroconverted, coker, and light cycle oils. Extracted VUV spectra showed excellent agreement with reference spectra from a VUV spectral database, enabling confident assignment of components to chemical groups such as saturates, olefins, and mono- to poly-aromatics. Quantitative results exhibited high repeatability (RSD typically 3–9%) and strong correlation with established template-based reference methods.Overall, the work demonstrates that one-shot, shift-invariant tensor decomposition provides a powerful and scalable alternative to conventional GC×GC data-analysis strategies. By combining chemical interpretability, robustness to chromatographic shifts, and strong quantitative performance, the approach opens new opportunities for automated, high-confidence group-level analysis of complex petrochemical samples and beyond.<h3>3. Shimadzu: Py-Screener Ver. 3: Simultaneously Test for Substances Regulated Under RoHS, TSCA, and POPs</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00949_en_4754e50164.pdf">Full PDF for download</a></li></ul><h5>User Benefits</h5><ul><li>In just one analysis, <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=3&amp;search=Py-Screener">Py-Screener</a> Ver. 3 can determine levels of phthalate esters, brominated flame retardants (PBBs, PBDEs), PIP (3:1), UV-328, dechlorane plus (DP), short-chain chlorinated paraffins (SCCPs), and medium-chain chlorinated paraffins (MCCPs).&nbsp;</li><li>It can also test for SCCPs and MCCPs by electron ionization (EI) instead of negative chemical ionization (NCI).&nbsp;</li><li>PIP (3:1), UV-328, DP, and SCCPs and MCCPs can be screened without the need for corresponding reference materials.</li></ul>Countries and regulatory bodies worldwide are introducing increasingly stringent regulations on the chemical substances used in electronic devices and industrial products. The RoHS Directive and REACH regulations in the EU, the Toxic Substances Control Act (TSCA) in the USA, and the Stockholm Convention on Persistent Organic Pollutants (POPs) are also targeting an increasingly broad range of substances. Therefore, manufacturers are required to accurately identify regulated substances in their products and comply with each regulation. While Py-Screener Ver. 2 can screen for seven phthalate esters and brominated flame retardants, including substances regulated under the RoHS Directive, version 3 can also screen for PIP (3:1), which is regulated under the TSCA, as well as UV328, DP, and SCCPs and MCCPs , which are regulated under the Stockholm Convention on POPs. A list of supported substances isshown in Table 1. This article introduces the simultaneous analysis of multiple regulated substances and a case study of testing specific regulated substances in samples, using Py-Screener Ver. 3.<h4>Analysis Process</h4>Py-Screener Ver. 3 can determine levels of phthalate esters and brominated flame retardants contained in products in accordance with the international analytical standards IEC62321-8 and IEC62321-3-3. It can also test for specific regulated substances (Table 1) under the same conditions and in the same analysis. In this test, background intensity and instrument sensitivity (S/N) were verified before analyzing samples. These parameters are prescribed by IEC62321-8 to ensure the accuracy of the methods used. Background intensity and instrument sensitivity were determined using a reference material (PN: 225-31003- 91) *1 that consisted of a plastic sheet that was spiked with seven phthalate esters. The results met the criteria for both parameters.The testing workflow is shown in Fig. 1. Before testing samples, calibration curves were prepared by analyzing the 1000 mg/kg phthalate ester reference material and polypropylene spiked with brominated flame retardants (ERM-EC591). A hole puncher was used to punch out two discs at a time of the phthalate ester reference material, and a cutter was used to obtain pieces of the other materials. Each material was weighed in a sample cup for analysis. During the analysis of samples, phthalate esters and some of the regulated brominated flame retardants were quantitated using a one-point calibration curve. The remaining brominated flame retardants and specific regulated substances were quantitated using the correction factor database*2 that is included with Py-Screener Ver. 3.<h4>Conclusion</h4>Py-Screener Ver. 3 successfully determined in samples the concentrations of the regulated substances PIP (3:1), UV-328, DP, and SCCPs and MCCPs. Normally, SCCP and MCCP levels are tested using NCI, but Py-Screener Ver. 3 uses EI. This enables it to test for not only SCCPs and MCCPs but also phthalate esters, brominated flame retardants, and other regulated substances in just one analysis. In addition, by using the relative correction factors linked to DEHP in the phthalate ester reference material, the levels of these regulated substances were determined without the need for the corresponding reference materials. Py-Screener Ver. 3 can also create a screening program that addresses substance restrictions under the RoHS Directive, the US TSCA, and the POPs Convention.<h3>4. Thermo Fisher Scientific: Improving low carbon steel production in specialty steel processes</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/prima_pro_process_mass_spectrometer_an1626_7fc840235f.pdf">Full PDF for download</a></li></ul>World crude steel production reached 1,691 million tonnes in 2017, up by 5.3% compared to 2016.1 While much of this capacity is still produced in primary steel processes such as basic oxygen furnaces and electric arc furnaces, the need for refined steel with greater durability and resistance to heat and corrosion has led to the increased use of vacuum degassing processes, such as VOD and RH, in secondary steel production. These processes are able to achieve ultra-low levels of residual carbon, while at the same time retaining desired levels of other alloy materials. If these processes are to achieve the required level of steel product quality, they need fast, continuous gas analysis of the furnace exhaust gas. Without accurate information on the composition of the gas leaving the furnace, any variations in the decarburization process are only detected after the event, resulting in the production of out-of-specification steel.<h4>Advantages of mass spectrometry&nbsp;</h4>Traditional Non-Dispersive Infra-Red (NDIR) analyzers are used in many conventional steelmaking processes to measure CO and CO2 , but they can only sample at atmospheric pressure. In vacuum steelmaking the process pressure changes dramatically, typically from atmospheric pressure down to less than 1 mbar, over the 20-30 minutes of the melt. So NDIR analyzers have to sample some distance downstream from the process. Analytical data is updated several minutes after the gas leaves the melt and the control system is forced to operate on historic rather than real-time data.&nbsp;Paramagnetic analyzers can be used to measure O2 , while thermal conductivity analyzers can be used to measure H2 . These analyzers also suffer from slow response, while the need to operate three different types of analyzers adds to the plant maintenance burden. Moreover, the three analyzers cannot analyze inert gases, so N2 is calculated by difference, a result that suffers from the sum of the errors of the three analytical techniques.&nbsp;Mass spectrometry operates at high vacuum so it is ideal for monitoring vacuum processes. It is also able to monitor all seven components in Table 1 in seconds rather than minutes, ensuring the plant control model is frequently updated with accurate compositional data.<h4>Precision of analysis&nbsp;</h4>At the heart of the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?manufacturerItems=2&amp;search=Prima+PRO+Mass+Spectrometer">Thermo Scientific™ Prima PRO Mass Spectrometer</a> (MS) is a magnetic sector analyzer which offers unrivalled precision and accuracy compared with other mass spectrometers. Thermo Fisher Scientific manufactures both quadrupole and magnetic sector mass spectrometers; over thirty years of industrial experience have shown the magnetic sector based analyzer offers the best performance for industrial on-line gas analysis.&nbsp;Key advantages of magnetic sector analyzers include improved precision, accuracy, long intervals between calibrations, and resistance to contamination. Typically, analytical precision is between 2 and 10 times better than a quadrupole analyzer, depending on the gases analyzed and complexity of the mixture.&nbsp;A unique feature of the Prima PRO magnet is that it is laminated. Its analysis times are similar to a quadrupole analyzer, offering the unique combination of rapid analysis and high stability. This allows the rapid and extremely stable analysis of an unlimited number of user-defined gases. The scanning magnetic sector is controlled with 24-bit precision using a magnetic flux measuring device for extremely stable mass alignment.&nbsp;The ion source is an enclosed type for high sensitivity, minimum background interference, and maximum contamination resistance. This is a high-energy (1000 eV) analyzer that offers extremely rugged performance in the presence of gases and vapors that have the potential for contaminating the analyzer. Typical performance specifications for the Prima PRO MS are shown in Table 1. Analytical performance is demonstrated by analyzing the calibration bottle over 1 hour following calibration, with an analysis time of just 6 seconds. Standard deviations measured on the calibration cylinder will be equal to or better than the stated values.

News from LabRulezGCMS Library - Week 07, 2026

Although modern agriculture needs to be based on accurate real-time data on soil, plant, and environmental conditions, affordable, sufficiently sensitive, and robust monitoring devices for this purpose are currently missing. According to scientists, low-cost sensors based on new smart materials and printing technologies offer a suitable solution. The results of multidisciplinary research thus far and proposals for the development of these devices have been presented by researchers from Czechia, Great Britain, Spain, and the USA in a review article in the prestigious journal <a target="_blank" rel="noopener noreferrer" href="https://www.nature.com/articles/s41467-026-68778-6#Abs1">Nature Communications</a>.“Sensor technologies for monitoring plant health are still in their infancy. Only simple sensors capable of monitoring basic parameters such as pH, soil moisture, or temperature are commonly available on the market. However, if farmers are to face current challenges, including climate change, and ensure sufficient food for humanity, they need much more effective tools that will enable them to monitor, for example, various pathogens, including bacteria and fungi. In our opinion, a suitable solution is a combination of new smart materials and printing for the production of inexpensive, durable, and scalable materials,” said the article’s first author, David Panáček from CATRIN, who worked on the study during his internship at Imperial College London.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/CATRIN_Soucasne_senzory_nestaci_Vedci_navrhuji_novou_cestu_ke_sledovani_zdravi_rostlin_b4014952a3.jpg" alt="CATRIN: David Panáček" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_CATRIN_Soucasne_senzory_nestaci_Vedci_navrhuji_novou_cestu_ke_sledovani_zdravi_rostlin_b4014952a3.jpg 208w," sizes="100vw" width="1536" height="1152">Sensors for monitoring plant health, for example, lag behind similar devices used in human medicine. According to the authors, advances in materials science, which will enable the development of scalable sensor technologies, play a key role in this potential shift. “Printing techniques, including inkjet printing, screen printing, aerosol printing, 3D printing, and direct laser writing, offer flexible ways to produce flexible sensors, large-area sensors, and sensors integrated directly into plants. The review article summarizes recent advances in printable low-dimensional materials for agricultural sensors, analyzes their physico-chemical properties in relation to sensor performance, and discusses key challenges and future opportunities requiring interdisciplinary integration,” said one of the corresponding authors, Michal Otyepka.The research brought together materials scientists, chemists, biologists, sensing experts, and printing technology specialists. Materials research and the use of graphene-based smart materials were led by scientists from CATRIN at Palacký University and VŠB-Technical University of Ostrava. Plant biologists from CATRIN contributed their knowledge of plant development, their responses to stress conditions, and the monitoring of their properties. Researchers from Imperial College London took care of the electronics, while representatives from<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/36"> CEITEC – VUT</a> focused on printing technologies. The team also included leading experts in sensing from the Catalan Institute of Nanoscience and Nanotechnology in Barcelona, and Joseph Wang of the University of California San Diego, the “father of sensing and electrochemistry,” also contributed his extensive knowledge.“This is a groundbreaking study on this topic, which has managed to attract some truly big names in their respective fields. Last but not least, the study demonstrates that interdisciplinarity at CATRIN gives rise to completely new and promising research topics, such as plant sensing and its use for studying plant-environment interactions and smart agriculture,” added another corresponding author, Nuria De Diego.

Current sensors are not good enough. Scientists propose a new way to monitor plant health

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Science and research

The Multidimensional Chromatography (MDC) Workshop draws experts in this exciting field to share and discuss their research.

The Multidimensional Chromatography Workshop

The Czech Advanced Technology and Research Institute (CATRIN) at Palacký University is a cutting-edge scientific hub dedicated to advancing research in the fields of nanotechnology, biotechnology, and biomedicine. At its core, CATRIN boasts outstanding scientific teams, featuring international researchers. We emphasize interdisciplinarity, foster global collaborations, and work to translate our research findings into practical applications.

CATRIN

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Discover how you can save hours of manual GC-MS analysis time.
High-resolution GC-MS data are information rich. As a result, analysis can be time-consuming, especially if you’re examining complex analytes. That’s where KnowItAll’s MS Expert comes in. Find out how this new system will save you time by combining fast, flexible deconvolution with reference database search into a single, automated workflow to identify components. 
<h5>In this session, discover with the help of live examples:</h5>
<ul>
<li>How the system quickly deconvolutes the GC-MS data file and automatically presents search results for each extracted component in a single shot – so you don’t need to manually search each component individually against the reference database.
</li>
<li>How unidentified components can then be sent through KnowItAll’s workflow to the patented MS Adaptive Search for further analysis to deduce structural components.
</li>
</ul>
<blockquote>
Presenter: Michelle D’Souza, Ph.D. (Product Manager, Software Products, Wiley Science Solutions)
</blockquote>
<blockquote>
Dr. D’Souza has over 15 years of experience in the management and development of spectroscopy software, including her current position as product manager for software products at Wiley Science Solutions and prior to that at Bio-Rad Laboratories, Inc. She also worked for many years in the pharmaceutical industry after obtaining a Ph.D. in chemistry from Northern Illinois University.
</blockquote>

Wiley: Automate GC-MS analysis with KnowItAll MS Expert

Automate GC-MS analysis with KnowItAll MS Expert

Discover how you can save hours of manual GC-MS analysis time.

Questions that are answered by structure elucidation and &amp; verification are integral parts of chemical R&amp;D workflows from discovery to development and manufacturing. But as scientists constantly strive to do their work faster and better, they must be careful to ensure that efficiency does not come at the cost of confidence in the determined structure.
Join us as we bring together experts from some of the industry’s leading organizations to share how they leverage software to make the most of their NMR, LC/MS, and GC/MS data and boost their structure elucidation and verification workflows.
<h5>Who won’t want to miss this symposium?</h5>
<ul>
<li>Synthetic and medicinal chemists responsible for elucidating and verifying the structures of their reaction products and by-products Natural products researchers
</li>
<li>Members of structure elucidation groups
</li>
<li>Decision makers at institutions where chemical structures need to be identified quickly and confidently
</li>
</ul>
<h3>Event Agenda</h3>
<h5>15:30-16:10 (CEST) Novartis CSI: Detectives in the Chemistry Lab</h5>
<ul>
<li>Dorina Kotoni (Associate Director/Chemical Structure Investigation Group Lead, Novartis)</li>
</ul>
<h5>16:15-16:50 (CEST) Structure Elucidation at Pfizer Sandwich</h5>
<ul>
<li>John Baker (Principal Scientist, Pfizer)</li>
</ul>
<h5>16:55-17:30 (CEST) A Chemical Characterization Workflow to Speed up Identification of Unknowns</h5>
<ul>
<li>Cindy Roberson (Principal Scientist, Medtronic)</li>
<li>Joe Buchman (Senior Chemist, Medtronic)</li>
</ul>

ACD/Labs: What's That Peak? Structure Elucidation & Verification Virtual Symposium 

What's That Peak? Structure Elucidation & Verification Virtual Symposium

What’s in my sample? Did I make what I think I made? What’s that peak?

What's That Peak? Structure Elucidation & Verification

Questions that are answered by structure elucidation and &amp; verification are integral parts of chemical R&amp;D workflows from discovery to development and manufacturing. But as scientists constantly strive to do their work faster and better, they must be careful to ensure that efficiency does not come at the cost of confidence in the determined structure.
Join us as we bring together experts from some of the industry’s leading organizations to share how they leverage software to make the most of their NMR, LC/MS, and GC/MS data and boost their structure elucidation and verification workflows.
<h5>Who won’t want to miss this symposium?</h5>
<ul>
<li>Synthetic and medicinal chemists responsible for elucidating and verifying the structures of their reaction products and by-products Natural products researchers
</li>
<li>Members of structure elucidation groups
</li>
<li>Decision makers at institutions where chemical structures need to be identified quickly and confidently
</li>
</ul>
<h3>Event Agenda</h3>
<h5>15:30-16:10 (CEST) Combined LC/MS and NMR for Automated Verification of Chemical Structures</h5>
<ul>
<li>Celine Nguyen-Van-Dau (Head of Integrated Drug Discovery (IDD) Structural Analysis team, Sanofi)</li>
</ul>
<h5>16:15-16:50 (CEST) Pharmaceutical Discovery and Development Analytical Workflows</h5>
<ul>
<li>Kevin Robbins (Associate Principle Scientist, AstraZeneca)</li>
</ul>
<h5>16:55-17:30 (CEST) Conformational Analysis of Peptidomimetic Drug Leads by NMR</h5>
<ul>
<li>Purnima Khandelwal (Senior Principal Scientist, Small Molecule Drug Discovery, Bristol Myers Squibb)</li>
</ul>
<h5>Hosted By</h5>
<ul>
<li>Sanji Bhal (Director, Marketing Communications (ACD/Labs))</li>
<li>Sarah Srokosz (Marketing Communications Specialist (ACD/Labs))</li>
</ul>

We’ll explore polymer characterization, including quick polymer identification for recycling purposes, identifying product defects or failures for quality control, reverse engineering to facilitate product development. We’ll dive into polymer research – an active area of scientific endeavor where performance and a reduced environmental impact are key elements of interest. Learn why vibrational spectroscopy (infrared (IR) and Raman) instruments are useful for the analysis of polymers in an industrial setting, as IR and Raman are highly specific and sensitive tools that are non-destructive and easy to use.
During the session, we’ll offer clear examples that demonstrate the effectiveness of IR and Raman analysis in each of these categories.
<h5>Key webinar take-aways:</h5>
<ul>
<li>The importance of polymer research where performance and a reduced environmental impact are key elements of interest.</li>
<li>Utilizing vibrational spectroscopy (infrared (IR) and Raman) as a useful tool for the analysis of polymers in an industrial setting.</li>
<li>IR and Raman are highly specific and sensitive tools that are non-destructive and easy to use.</li>
<li>Examples will be presented demonstrating the effectiveness of IR and Raman analysis in each of these categories.</li>
</ul>
<blockquote>
Presenter: Dr. Tom Tague (Applications Manager, Bruker Corporation)
</blockquote>
<blockquote>
Dr. Tom Tague is the Applications Manager for Bruker Optics. He is also a member of the Visiting Advisory Committee of the Metropolitan Museum of Art in New York and the Strategic Advisory Board of Amplified Sciences. Dr. Tague received his Ph.D. from the University of Utah in Physical Chemistry and his B.S. also in Chemistry from the University of Texas at San Antonio. He also conducted his postdoctoral research at the University of Virginia working with Professor Lester Andrews. He is a member of the American Chemical Society, Society for Applied Spectroscopy, American Physical Society, and the Optical Society of America. Dr. Tague is active in developing new methods and instrumentation with the goal of improving the sensitivity and detection limits of spectroscopy related applications. Tom has more than 90 publications and 5 Patents.
</blockquote>

Pixabay/Adrian Malec: Polymer Science A to Z: Getting Answers from FTIR and Raman Analyses

Polymer Science A to Z: Getting Answers from FTIR and Raman Analyses

Let’s tackle the science of polymer analysis using the power of spectroscopy, including identification, quality control and reverse engineering. 

Polymer Science A to Z: FTIR and Raman Analyses

The Agilent FTIR spectrometers are versatile, innovative, and robust, providing superior quantitative and qualitative analysis of samples. With a wide range of switchable sample interfaces and high performing optics, this flexible FTIR benchtop spectrometer is an ideal tool for academic teaching labs. The MicroLab software reflects the design of the FTIR hardware – powerful, reliable, simple to use and focused on what you need – answers.
This online seminar provides a comprehensive introduction to Agilent FTIR spectrometers and MicroLab software to help customers from Academic F15Teaching Labs to facilitate their operation.
<blockquote>
Presenter: Yanqia Wang, PhD (Application Engineer, Molecular Spectroscopy, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Dr. Yanqia Wang started working for Agilent Technologies Inc. as a FTIR application Engineer in 2013, providing pre-&amp;post-sale application support. The products he covers from Bench-top FTIR microscopes to various Mobile FTIR spectrometers. Dr. Wang received his PhD of analytical chemistry from Duke University in 2004, doing dynamic IR spectroscopy research. Then he joined Fitzpatrick Center for Photonics at Duke University, doing Tissue Raman spectrometer instrumentation. Since 2007, Dr. Wang worked for Avery Dennison Corp. as a spectroscopist, providing molecular analytical support to the research &amp; development.
</blockquote>

Agilent Technologies: MicroLab Software introduction for Agilent FTIR systems

MicroLab Software introduction for Agilent FTIR systems

How Agilent FTIR spectrometers and MicroLab software to help customers from Academic F15Teaching Labs to facilitate their operation.

Fourier transform infrared (FTIR) spectroscopy is a well-established and powerful instrumental technique, with FTIR analysis providing detailed information on the composition of various samples. Developing models for FTIR quantitative analysis is simple using Agilent Cary 630 FTIR spectrometers and MicroLab FTIR software.
<blockquote>
Presenter: Yanqia Wang, PhD (Application Engineer, Molecular Spectroscopy, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Dr. Yanqia Wang started working for Agilent Technologies Inc. as a FTIR application Engineer in 2013, providing pre-&amp;post-sale application support. The products he covers from Bench-top FTIR microscopes to various Mobile FTIR spectrometers. Dr. Wang received his PhD of analytical chemistry from Duke University in 2004, doing dynamic IR spectroscopy research. Then he joined Fitzpatrick Center for Photonics at Duke University, doing Tissue Raman spectrometer instrumentation. Since 2007, Dr. Wang worked for Avery Dennison Corp. as a spectroscopist, providing molecular analytical support to the research &amp; development.
</blockquote>

Agilent Technologies: Meet a Versatile Agilent Cary 630 FTIR

Meet a Versatile Agilent Cary 630 FTIR

Developing models for FTIR quantitative analysis is simple using Agilent Cary 630 FTIR spectrometers and MicroLab FTIR software.

According to the PIC/S guidance complex or open-ended processes that lead to subjective interpretation, can result in an increase in data failures. One way to reduce this risk is with a simplified, well-defined process. Empower software enables you with tools to create structure in your chromatographic processes and workflow. Leveraging a well-defined workflow along with a clear SOP that details important steps, such as how to work thru reprocessing of data, will reduce the risk of failures. More complexity added to a workflow can result in an increase in data review requirements and subsequently the associated audit trails.
In this workshop we will define a chromatographic workflow with Empower software to support data integrity goals. Starting with method development, method validation, and routine usage to data acquisition, data processing, reporting results, and using control charts to track and trend data. 
Please join us for this live discussion to learn more and bring your Empower software questions for this exclusive opportunity to ask our expert, Neil Lander, anything about Empower CDS!
<blockquote>
Presenter: Neil Lander (Principal Product Manager, Waters Corporation)
</blockquote>
<blockquote>
Neil has worked for Waters Corporation since 1994 and has held a variety of positions including Technical Support Specialist, Technical Trainer, Manager Customer Education and currently, Principal Marketing Manager focusing on Informatics solutions. He provides internal support for Empower Chromatography Data System and is focused on developing laboratory software solutions that help organizations achieve their scientific and operational objectives. Prior to joining Waters, he was an analytical chemist where he gained experience in both the cosmetics and specialty chemical industries.
</blockquote>

Waters Corporation: Empower Tips: Ask Me Anything About Creating Efficiency in Your Routine Workflow with Simple Automation Steps

Empower Tips: Ask Me Anything About Creating Efficiency in Your Routine Workflow with Simple Automation Steps

In this workshop we will define a chromatographic workflow with Empower software to support data integrity goals.

Empower Tips: Simple Automation Steps

Monitoring the quality of hydraulic and/or lube oils is critical to prevent premature wear of any kind of machinery. In this session we will look at this topic from a new perspective focusing on the combination of titration (potentiometric, thermometric, coulometric Karl Fischer titration) and Vis-Near-Infrared Spectroscopy (Vis-NIRS).
Combining titration (highly sensitive, specific, a widely used primary method) with Vis-NIRS (fast, non-destructive, results for multiple parameters at once) can make your oil condition monitoring and/or lubricant analysis much more efficient, especially, if your laboratory has to analyze large sample series every day.
Attending this session, you will learn and understand:
<ul>
<li>The specific advantages of each method (titration and Vis-NIR-Spectroscopy)</li>
<li>How and when to use these methods to measure critical chemical and physical parameters in lube and hydraulic oils</li>
<li>What thermometric titration is and how it helps to improve robustness of serial acid number testing</li>
<li>How to automate measurements of large sample series to increase efficiency and reproducibility</li>
<li>How Vis-NIRS for lubricant analysis complies with ASTM guidelines and can save costs and time</li>
</ul>
<blockquote>
Presenter: Robert Tobler (Application Specialist Titration)
</blockquote>
<blockquote>
Robert Tobler studied chemistry at the Zurich University of Applied Science in Wädenswil, Switzerland. He joined Metrohm in 2015 as an application specialist titration. Since 2018 he has also been involved in stability measurement.
</blockquote>
<blockquote>
Presenter: Nicolas Rühl, PhD (Product Manager Spectroscopy)
</blockquote>
<blockquote>
Dr. Nicolas Rühl is working in the Competence Center Spectroscopy since 2015. In this time, he has been in charge of developing the near-infrared (NIR) spectroscopy business at Metrohm. Nicolas has a Master in Business Administration and received his PhD in physical chemistry on single-molecule spectroscopy using Vis-NIR and Raman spectroscopy technologies.
</blockquote>
<blockquote>
Moderator: Tom Lynch CChem FRSC (Independent Analytical Consultant, International Labmate)
</blockquote>
<blockquote>
Tom has 35 years of experience in the petroleum industry, specialising in the delivery of forensic and problem solving /method development capabilities for BP Fuels and Lubricants businesses globally. He was also a member of the BP Science Council representing Analytical Science and led a BP wide Analytical Science network.Tom has published over 30 citable papers, 4 book chapters and has given over 60 presentations at conferences. He is a past Vice President of the Royal Society of Chemistry (RSC) Analytical Division and a past Chairman of the RSC Separation Science Group. In addition, Tom is a recipient of the Silver Jubilee Medal by the Chromatographic Society and a technical achievement award by the Energy Institute.
</blockquote>

Metrohm: Making your quality control of hydraulic and lube oils more efficient

Making your quality control of hydraulic and lube oils more efficient

Combining titration and Vis-Near-Infrared Spectroscopy for higher sample throughput & faster results

Efficient quality control of hydraulic and lube oils

Extracting sold samples, like soil, for environmental contaminants has always been a challenge. Using manual techniques like Soxhlet, are time-consuming, laborious and costly due to the amount of effort dedicated to sample prep as well as the high volume of solvents used. Additionally, manual processes can be error-prone which can lead to rerunning samples or the need to resample all together. While there are instruments available for automated sample preparation steps, the entire workflow has not been able to be done by just one device. Most instruments process samples one at a time, therefore, take a long time to prepare samples. Plus, user intervention is required to move samples between the extraction and evaporation devices.
Discover the Thermo Scientific EXTREVA ASE Accelerated Solvent Extractor which boosts sample prep productivity, and efficiency, and brings a new level of consistency. Introducing the first walk-away sample preparation instrument. The EXTREVA ASE system combines extraction, in-cell cleanup, and evaporation into one seamless operation without the need for user intervention. Parallel sample extraction and evaporation without the need to interact with the instrument will allow you to fully dedicate your time and attention to more important value added tasks without having to worry about your sample extraction and concentration.
<blockquote>
Presenter: Chris Shevlin (Scientific and Educational Affairs Manager, IC/SP, Thermo Fisher Scientific)
</blockquote>
<blockquote>
Chris Shevlin is the Scientific and Educational Affairs Manager for Ion Chromatography and Automated Sample Preparation systems at Thermo Fisher Scientific. After graduating from the University of Buffalo, he started working in a pharmaceutical laboratory running HPLC, LC-MS and other chromatographic methods in a technical services and QC laboratory. After earning an MBA in 2004, Chris has worked in sales, product management and marketing with a few of the major analytical instrument manufacturers.
</blockquote>
<blockquote>
Presenter: Rahmat Ullah (Manager, Chemistry, IC/SP, Thermo Fisher Scientific)
</blockquote>
<blockquote>
Rahmat Ullah has been working for over 15 years in the sample preparation field with the Ion Chromatography and Sample Preparation (IC/SP) business unit at Thermo Fisher Scientific. He holds a Ph.D. degree in Chemistry. Rahmat is currently leading the Sample Preparation team in the design, development, and application efforts related to sample preparation platforms offered by IC/SP.
</blockquote>
<blockquote>
Presenter: Jingli Hu (Sr. Product Applications Specialist, IC/SP, Thermo Fisher Scientific)
</blockquote>
<blockquote>
Jingli is a Staff Applications Scientist at Thermo Fisher Scientific. She has been with Thermo Fisher Scientific for seven years. Here she is currently focusing on liquid chromatography and sample preparation applications within the food, environmental, and biopharma markets. Prior to joining Thermo Fisher Scientific, she built seven years of R&amp;D lab experience in the food and pharmaceutical industries.
</blockquote>
<blockquote>
Presenter: Sandra Rontree (Senior Manager, Product Marketing Ion Chromatography/ Sample Preparation &amp; Discrete Industrial Analyzer, Thermo Fisher Scientific)
</blockquote>
<blockquote>
Dr. Sandra Rontree is leading a team of product marketing managers for Ion Chromatography and Sample Preparation in the Chromatography and Mass Spectrometry group at Thermo Fisher Scientific Inc. She has built her career in a variety of roles at the leading pharmaceutical and scientific instrument vendor organizations where she was a scientific researcher, business development and marketing manager. Sandra has more than 20 years’ experience with analytical instrumentation and has a strong interest in HPLC, GC, IC and Mass Spectrometry. She is passionate about creating marketing strategies and collaborating with customers utilizing innovative technology to address their needs. Sandra holds a degree in Chemical Engineering and received her PhD from the Bielefeld University in Organic Chemistry and Mass Spectrometry.
</blockquote>

Thermo Scientific: Walkaway sample-to-vial sample preparation with the EXTREVA ASE system

Walkaway sample-to-vial sample preparation with the EXTREVA ASE system

Discover the Thermo Scientific EXTREVA ASE Accelerated Solvent Extractor which boosts sample prep productivity, and efficiency.

Sample preparation with the EXTREVA ASE system

Over the last two and a half years, we’ve all had to learn to communicate and work in new ways. With the help of technology, we’ve connected with colleagues across the globe in ways we never thought possible. The ability to work remotely has ensured continued quality management of products consumed daily. For an analytical chemist or lab manager, quality management may include reviewing and approving data from the safety of your office whether in the lab or at home. No matter where the data is reviewed, completeness, accuracy and traceability must be maintained. This can be accomplished with a secure and efficient software platform.
During this webinar, Kerri-Ann Blake, Product Manager for Titration, and Daniel Schmidt, IT Systems Engineer, will introduce you to the OMNIS data management platform. They will discuss how you can securely implement the software, review and sign data. You’ll learn how to track it all via audit trail from anywhere in the world - giving you peace-of-mind that all your data is being kept safe. 
<h5>Key Learning Objectives</h5>
<ul>
<li>Introduce OMNIS software’s seamless networking capability and user management system</li>
<li>Demonstrate convenient audit trail features with next level compliance and data integrity</li>
<li>Discuss system security and ease of implementation</li>
</ul>
<h5>Who Should Attend</h5>
<ul>
<li>QC/QA, R&amp;D and Process Development Lab Managers and Users </li>
<li>Anyone performing titrations in a 21 CFR Part 11 Compliant Environment </li>
<li>Those interested in data security and integrity</li>
</ul>
<blockquote>
Presenter: Kerri-Ann Blake (Titration Product Manager, Metrohm USA)
</blockquote>
<blockquote>
Presenter: Daniel Schmidt (IT Systems Engineer, Metrohm USA)
</blockquote>
<blockquote>
Presenter: Catherine Dold (Health &amp; Environment Writer, C&amp;EN Media Group)
</blockquote>

C&EN: Peace-of-Mind with Secure Data Management

Peace-of-Mind with Secure Data Management

Kerri-Ann Blake, Product Manager for Titration, and Daniel Schmidt, IT Systems Engineer, will introduce you to the OMNIS data management platform.

Peace-of-Mind with Secure Data Management

Empower Tips: Ask Me Anything About Creating Efficiency in Your Routine Workflow with Simple Automation Steps

Making your quality control of hydraulic and lube oils more efficient

Polymer Science A to Z: Getting Answers from FTIR and Raman Analyses

What's That Peak? Structure Elucidation & Verification Virtual Symposium

Walkaway sample-to-vial sample preparation with the EXTREVA ASE system

Automate GC-MS analysis with KnowItAll MS Expert

What's That Peak? Structure Elucidation & Verification Virtual Symposium

Meet a Versatile Agilent Cary 630 FTIR

MicroLab Software introduction for Agilent FTIR systems

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