🎤 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

Article

Application

Video

Presentation

Scientific article

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

Everything from the world of analytical chemistry in one place. We connect people in solving their problems. At Labrulez you will find all the necessary information easily, quickly and clearly. Stop searching and start finding.

LabRulez

ALS Czech Republic

Agilent Technologies

LECO

Thermo Fisher Scientific

Quantum Analytics

SelectScience

Wiley

VWR/Avantor

The installation and care of your GC column is of the utmost importance. Whether you are new to the practice of gas chromatography, or would like a refresher, join us as we discuss proper column installation and handling for all Agilent GCs, including the Agilent Intuvo 9000 GC. We will also address the common modes of column degradation and some of the misconceptions that people have concerning column degradation. Lastly, we will discuss ways that you can protect and maintain your column performance and extend its lifetime while minimizing instrument downtime.
<blockquote>
Presenter: Alex Ucci (Application Engineer, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
In his current position at Agilent, Alex provides application assistance and technical support for sample preparation products as well as GC and LC consumables. Before he joined Agilent in 2014, Alex was a graduate student at the Pennsylvania State University researching the morphology and surface properties of aerosol particles using a wide variety of analytical techniques. He has an MS degree in chemistry.
</blockquote>
<blockquote>
Presenter: Ryan Birney (Application Engineer, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
In Ryan’s current role at Agilent, he provides application assistance and technical support for GC and Spectroscopy. He has been supporting Agilent in technical and sales roles for the past seven years. Ryan came to Agilent from industry, and has an BS degree in Biochemistry.
</blockquote>

Agilent Technologies: Tips and Tricks: Best Practices for Column Installation and Care of GC Columns

Tips and Tricks: Best Practices for Column Installation and Care of GC Columns

Whether you are new to the practice of GC, or would like a refresher, join us as we discuss proper column installation and handling for all Agilent GCs.

Tips and Tricks: GC Column Installation and Care

The Cary 7000 UV-Vis-NIR system can be used to collect high quality data which can then be used to characterize optical coatings.
We will examine the techniques for determining film thickness, index of refraction, etc. through the use of a Cary 7000 UV-Vis-NIR system.
<blockquote>
Presenter: Mark Fisher, PhD (Application Engineer, Molecular Spectroscopy, Agilent Technologies, Inc.)
</blockquote>
<blockquote>
Mark, an Application Scientist for Agilent Technologies, has over 35 years of experience in molecular spectroscopy. He has held roles in Agilent&#39;s UV-Vis-NIR, fluorescence, and atomic absorption product portfolios. In addition to identifying industry trends and new business needs, Mark&#39;s responsibilities include application development, pre and post-sales support, as well as acting as a customer advocate for new product and technology opportunities. Mark received his doctorate in analytical chemistry from the University of Nebraska-Lincoln.
</blockquote>

Agilent Technologies: Measuring and Analyzing Optical Coatings by UV-Vis-NIR

Measuring and Analyzing Optical Coatings by UV-Vis-NIR

Techniques for determining film thickness, index of refraction, etc. through the use of a Cary 7000 UV-Vis-NIR system.

Dear Orbitrap users,
We are pleased to invite you to our Autumn 2023 version of virtual activities to support our Compound Discoverer (CD) software users.
The workshops are designed to bring beginners up-to-speed with best practices as well as allow advanced users to interact with software experts and enquire how to get the most out of their data. Additionally, two dedicated sessions specialized in Metabolite/drug metabolite Identification (Met ID) and Gas Chromatography Mass Spectrometry (GCMS) data analysis will follow.
The content is delivered through online workshops, 2-3 hours each, via MS-Teams. The workshops feature live exercises on pre-distributed data, discussion of CD features, parameters, and optimized settings. The sessions are hands-on and highly interactive, so get the best experience by having CD 3.3 SP2 up and running. <a href="https://www.thermofisher.com/cz/en/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/multi-omics-data-analysis/compound-discoverer-software.html">Click HERE</a> to download a free 60-day trial version of the latest Compound Discoverer software release.
The sessions allow ample time for the participants to get their CD-related questions answered in real time. The workshops will be taught in English, but participants can use MS Team`s instant subtitles in their preferred language.
<h5>General Compound Discoverer software training:</h5>
<ul>
<li>Tuesday 26th September: 10.00 - 13.30 CEST (Berlin time)</li>
<li>Wednesday 27th September: 10.00 - 13.30 CEST (Berlin time)</li>
<li>Thursday 28th September: 10.00 - 13.30 CEST (Berlin time)</li>
</ul>

Thermo Scientific: Compound Discoverer software workshops (General Compound Discoverer software training)

Compound Discoverer software workshops (General Compound Discoverer software training)

The workshops are designed to bring beginners up-to-speed with best practices as well as allow advanced users to interact with software experts.

General Compound Discoverer software training

Join Ederina Ninga from the Danish National Food Institute, Gwen Lim and Thomas Preiswerk from CTC Analytics, will discuss a novel workflow that allows the automatic preparation of calibration standards, automatic sample dilution, and automatic clean-up of sample extracts on one instrument.
Furthermore, discover how miniaturized automated solutions are reducing errors, improving analytical consistency, and protecting the environment in one convenient approach.
<blockquote>
Presenter: Pascal Fuchsmann (Head of Flavor Analytics)
</blockquote>
<blockquote>
Presenter: Stefan Cretnik (Product Manager)
</blockquote>

SelectScience: Advantages of automated and miniaturized µ-SPE clean-up in pesticide residue analysis

Advantages of automated and miniaturized µ-SPE clean-up in pesticide residue analysis

Novel workflow that allows the automatic preparation of calibration standards.

Advantages of automated and miniaturized µ-SPE clean-up

The use of sample preparation to provide enhanced performance is reviewed for the analysis of biological fluids.
The comprehensive investigation into different sample preparation techniques will determine the effect on recovery, matrix effects and matrix removal. It is shown that the use of protein precipitation can provide robust data, however some of the underlying information demonstrates that this approach may not always be suitable. Data will be presented which demonstrates the effect of changing the sample preparation technique on the retention of phospholipids and the impact that this can have on detection robustness. Finally, the impact of sample preparation will be investigated with real samples provided from an endangered species. This part of the presentation will investigate the use of solvent extraction in an approach to determine key biomarkers that will ultimately be applied to optimising captive environments to lower stress levels.
<blockquote>
Presenter: Tony Edge (R&amp;D Manager, Avantor Sciences)
</blockquote>
<blockquote>
Tony Edge is R&amp;D Manager at Avantor Sciences, heading a team of specialist scientists in manufacturing and developing next generation stationary phases for HPLC. He has worked in both manufacturing and also industry, having periods of employment at LGC and also AstraZeneca as well as ThermoFisherScientific and latterly Agilent Technologies. In 2008, he was fortunate enough to be awarded the Desty memorial lecture for his contributions to innovating separation science, and in the same year also won a clinical excellence award from AstraZeneca. He is currently the President of the UK chromatographic Society and also the chair of the permenent scientific committee for the ISC, as well as being the chair for the next ISC which is due to be held in Liverpool in 2024.
</blockquote>

Avantor: Understanding the importance of sample preparation for the analysis of biological samples

Understanding the importance of sample preparation for the analysis of biological samples

Understanding the importance of sample preparation for the analysis of biological samples.

Sample preparation for the analysis of biological samples

In the ever-evolving landscape of today&#39;s competitive market, the significance of maintaining the quality and safeguarding the integrity of your brands cannot be overstated.
It is becoming even more imperative to outpace your competitors by leveraging powerful technology which can enhance your workflows, elevate brand quality and empower your Aroma, Flavour and Fragrance analysis.
In this webinar, we explore the capabilities of LECO technology and the impact it is having on overcoming the challenges faced in the Aroma, Flavor, and Fragrance industry.
<h4>1. Enhanced Workflows for Essential Oils: Increase Confidence in QC Screening &amp; Characterisation</h4>
<ul>
<li>Presented by Sebastiano Panto
</li>
<li>Hydrogen Carrier Gas
</li>
<li>BT 1D GC-TOFMS
</li>
<li>Maximise efficiency with Sync Software
</li>
</ul>
<h4>2. Investigate Perfumes in Greater Depth &amp; Faster: Utilise GCxGC to characterise perfume complexity and understand important differences for both performance and quality assurance</h4>
<ul>
<li>Presented by Lena Dubois
</li>
<li>Unveiling the power of BT4D and GCxGC-TOFMS
</li>
<li>Distinguishing real from counterfeit perfumes
</li>
<li>Seamlessly navigate complexity with Tile Software
</li>
<li>Allergen analysis to ensure safety
</li>
</ul>
<h4>3. Non-Target Characterization and Simultaneous Quantitation for Reformulation of Complex Fragrance Samples with GCxGC-MS/FID</h4>
<ul>
<li>Presented by Dr. Liz Humston-Fuller
</li>
<li>Mastering BT4D, RFF, Splitter/FID technologies
</li>
<li>Characterisation in detail
</li>
<li>Confident quantification through enhanced FOD accuracy
</li>
</ul>
<h4>4. Whisky Analysis: Unravel the complexities and differences of Whiskies</h4>
<ul>
<li>Presented by Taff Morgan (The Open University)
</li>
<li>BT 1D/BT4D
</li>
<li>Complex characterisation
</li>
<li>Comparison of different origins and process types
</li>
<li>Fast interpretation of large sample sets with Sync/Tile
</li>
</ul>
By immersing yourself in these advanced technologies and software solutions, you stand to revolutionize your workflow, elevate quality control measures, protect your supply chain, uphold brand reputation, ensure product safety, and shape consumer perception.
<blockquote>
Presenter: (Alan Griffiths, Director of Separation Science Global Sales, LECO USA)
</blockquote>
<blockquote>
Initially joining LECO UK as an installation and service engineer 15 years ago before taking on the challenges of sales across the UK and Ireland territory, Alan has a vast experience and understanding of LECO’s separation science portfolio. In the webinar, Alan will both introduce the speakers and chair the Q&amp;A.
</blockquote>
<blockquote>
Presenter: (Dr. Liz Humston-Fuller, Applications Chemist, LECO USA)
</blockquote>
<blockquote>
Liz earned her PhD in Analytical Chemistry with Prof Robert Synovec in the group that developed the tile-based Fischer ratio algorithms that have been further developed in collaboration with LECO to underpin ChromaTOF Tile. Her presentation will introduce “Advanced processing software with ChromaTOF Tile &amp; ChromaTOF Sync.”
</blockquote>
<blockquote>
Presenter: (Dr. Lena Dubois, Applications Chemist, LECO Europe)
</blockquote>
<blockquote>
Lena has ten years’ experience in the field of application chemistry and gained her PhD under the mentorship of Prof. Jef Focant at Liège University. Lena will be discussing “Workflows for the assessment of key aroma compounds” by utilising the latest in advanced GC and GCxGC -TOFMS and data processing technologies.
</blockquote>
<blockquote>
Presenter: (Dr. Geraint (Taff) Morgan, Department of Physical Sciences, The Open University)
</blockquote>
<blockquote>
Taff is an analytical chemist with vast experience, applying his knowledge from the bottom of the ocean to the surface of a comet. His talk entitled “Comprehensive Evaluation of Scotch Whisky Aroma Profile Using SPME-GCxGC-TOFMS” will demonstrate the effective use of high-quality instrumentation and software to real world whisky samples.
</blockquote>

LECO: State of the Art Technology for Aroma, Flavour and Fragrance Analysis

State of the Art Technology for Aroma, Flavour and Fragrance Analysis

Explore the capabilities of LECO technology and the impact it is having on overcoming the challenges faced in the Aroma, Flavor, and Fragrance industry.

Technology for Aroma, Flavour and Fragrance Analysis

Comparing MS spectra to libraries of reference spectra is one of the most widely used and successful methodologies in the identification of unknown mass spectra. Using this approach, access to an expansive, quality dataset is critical to achieving reliable results.
In this session we will introduce the latest release of the Wiley Registry® / NIST Mass Spectral Library 2023, which combines the power of two trusted MS spectral libraries to provide comprehensive compound coverage and ensure identification across multiple use cases and a wide variety of analytes.
In this session, we will also demonstrate through a series of live examples how this library can be used to successfully identify unknown spectra.
<blockquote>
Presenter: Dr. Nadia Laschuk
</blockquote>
<blockquote>
Dr. Nadia Laschuk is a Product Manager for Wiley Science Solutions, for which she manages new products and databases while supporting existing KnowItAll capabilities. Nadia previously completed her PhD in Materials Science from Ontario Tech University, where she performed research applying a wide array of instrumental techniques to analyze metal-organic coordination compounds. Nadia has since pursued cheminformatics and software, joining Wiley in 2022.
</blockquote>

Wiley: Increase the Likelihood of MS Identification with the Wiley Registry / NIST Library

Increase the Likelihood of MS Identification with the Wiley Registry / NIST Library

The latest release of the Wiley Registry® / NIST Mass Spectral Library 2023, which combines the power of two trusted MS spectral libraries.

MS Identification with the Wiley Registry / NIST Library

As our understanding of the human impact on the environment deepens, so too does the conversation and action surrounding two linked topics: how companies can adopt more sustainable operations and which other compounds necessitate monitoring to address the latest safety and environmental concerns.
When trying to assess sustainability in a GC-based lab, organic solvents, liquid cryogen and helium are often at the top of lab managers&#39; lists to reduce. Hydrogen carrier gas, solvent-free, and cryogen-free sample introduction methods offer a solution to these problems. However, are they compatible with the expanding number of species and lower detection limits now required for many organic compound monitoring lists?
In this webinar, Hannah Calder, Environmental Air – Market Development Manager at Markes International, and Dr. Aaron Davies, Commercial Marketing Manager – Thermal Desorption at Markes International, will discuss case studies where air monitoring lists are growing in complexity, such as in ozone precursor monitoring, air toxics, and organic ozone-depleting substances. In each case study, as well as looking at how the methodology can meet the requirements of monitoring, they will also discuss how the method can be made more sustainable, ensuring longevity and accountability.
By attending this webinar, you will learn:
<ul>
<li>About proposed changes to monitoring of ozone precursors in Europe, air toxics in the USA and ozone depleting substances in China
</li>
<li>How sustainability can be introduced into laboratories analysing organic compounds, with a focus on air monitoring
</li>
<li>What the challenges are when adopting a more sustainable approach, and tools available to help facilitate the conversion process
</li>
</ul>
Who should attend?
<ul>
<li>Researchers interested in monitoring of organic compounds
</li>
<li>Laboratory and project managers specialising in air samples
</li>
<li>Environmental consultants
</li>
</ul>
<blockquote>
Presenter: Hannah Calder (Markes International)
</blockquote>
<blockquote>
Hannah Calder is Markes International’s Environmental Air Market Development Manager, specialising inthe application of thermal desorption in environmental air monitoring. Hannahjoined Markes International’s global team of technical experts in 2013 followingher master’s degree in chemistry obtained from Cardiff University. Hannah is involved withdevelopment of international analytical standards for ambient and indoor airmonitoring through ASTM committee D22 and CEN committees TC264 and TC351. Shehas a comprehensive knowledge on the use of Thermal Desorption as an analyticaltool for air analysis and has recently worked on projects for monitoring ozonedepleting substances, ozone precursors, air toxics and PFAS.
</blockquote>
<blockquote>
Presenter: Dr. Aaron Davies (Markes International)
</blockquote>
<blockquote>
Aaron Davies is the commercial marketing manager for thermal desorption at Markes International. After graduating from Cardiff and Monash Universities with a PhDin Chemistry, Aaron has worked in industry as a Process and Product DevelopmentChemist, GC, GC-MS Product Specialist before finally focusing on his passionfor thermal desorption. In his role, Aaron assists customers and partners onthe effective use of thermal desorption for simplifying sample preparation andthe benefits of using alternative carrier gases (such as hydrogen and nitrogen)to helium.
</blockquote>
<blockquote>
Presenter: Ellen Simms (Assistant Editor, SelectScience)
</blockquote>
<blockquote>
Ellen studied biological sciences at the University of the West of England, UK, before completing a master&#39;s in epidemiology from the University of Bristol. As a member of the Editorial team, she now plays an integral role in shaping the content on SelectScience.
</blockquote>

SelectScience: Balancing lab sustainability and expanding VOC monitoring requirements for air analysis

Balancing lab sustainability and expanding VOC monitoring requirements for air analysis

Case studies where air monitoring lists are growing in complexity, such as in ozone precursor monitoring, air toxics, and organic ozone-depleting substances.

VOC monitoring requirements for air analysis

Learn how GC-based techniques widely used in VOC monitoring can be easily applied to PFAS analysis.
Exposure to per- and polyfluoroalkyl substances (PFAS) can occur through a number of pathways. One of the less understood, but equally important, routes is air. The movement of PFAS through air can happen relatively unimpeded when compared to water and soil, and deposition from the air is another way that they can become contaminated.
Sources of PFAS in the air can be industrial activity, disposal of PFAS containing materials or simply emissions from PFAS containing products. Monitoring of these different environments and matrices is commonly carried out using GC based techniques for other VOCs, so how does monitoring of PFAS differ? Join this webinar to hear about how techniques already broadly used for VOC monitoring can be successfully applied to PFAS measurements from air and materials.
By attending this webinar, you will learn:
<ul>
<li>Which PFAS are GC amenable and which make most sense to monitor with other techniques
</li>
<li>How current VOC monitoring standards can be applied to PFAS monitoring in air
</li>
<li>What changes to those methods mean in terms of performance and new challenges they introduce
</li>
<li>What detection limits are possible in air and what is needed for different environments and matrices
</li>
</ul>
<blockquote>
Presenter: Hannah Calder (Environmental Air Market Development Manager, Markes International)
</blockquote>
<blockquote>
Hannah Calder is Markes International’s Environmental Air Market Development Manager, specialising in the application of thermal desorption in environmental air monitoring. Hannah joined Markes International’s global team of technical experts in 2013 following her Masters degree in Chemistry obtained from Cardiff University. Hannah is involved with development of international analytical standards for ambient and indoor air monitoring through ASTM committee D22 and CEN committees TC264 and TC351. She has a comprehensive knowledge on the use of Thermal Desorption as an analytical tool for air analysis and is currently working on projects for monitoring ozone depleting substances, air toxics, ozone precursors, and PFAS.
</blockquote>

Quantum Analytics: Adapting GC-Based Standards for Sampling & Analysis of PFAS in Air

Adapting GC-Based Standards for Sampling & Analysis of PFAS in Air

Learn how GC-based techniques widely used in VOC monitoring can be easily applied to PFAS analysis.

Adapting GC-Based Standards for Sampling & Analysis of PFAS

Polychlorinated dibezo-p-dioxins and dibenzofuranes (PCDD/PCDF) – basic characteristics, properties
<ul>
<li>PCDD/F – Primary sources</li>
<li>PCDD/F - Structure, number of congeners</li>
<li>PCDD/F - Toxic equivalent factors (TEFs)</li>
<li>PCDD/F – Expression of the analytical result via Toxic equivalent (TEQ)</li>
<li>PCDD/F - The aim of analysis and reporting</li>
</ul>
Polychlorinated biphenyls (PCBs)-basic characteristics, properties
<ul>
<li>PCBs-sources
</li>
<li>Number of PCB isomers and congeners
</li>
<li>PCB - Coplanar versus non-coplanar PCBs
</li>
<li>PCBs - Toxic equivalent factors (TEFs) of dioxin like PCBs
</li>
<li>PCBs - Expression of the analytical result via Toxic equivalent (TEQ)
</li>
<li>PCBs - The aim of analysis and reporting
</li>
</ul>
The most famous „Dioxin“ crises in the past
<ul>
<li>EU legislation concerning PCDD/Fs and PCBs -feeding stuffs (maximum limits)
</li>
<li>EU legislation concerning PCDD/Fs and PCBs -food (maximum limits)
</li>
<li>ALS CR - Lab Pardubice – instrumental fleet
</li>
</ul>