Liquid chromatography and gas chromatography coupled with mass spectrometry (LC/MS, GC/MS) are two major analytical techniques for identifying compounds in complex mixtures. This symposium provides a forum for experts from industry, academia and government agencies to share their novel experimental methods, creative data analysis techniques including mass spectral library searching and software development, and the applications of these techniques, with special emphasis on the use of LC/MS/MS in metabolomics, proteomics, lipidomics, forensics, pharmaceutical and environmental studies.
<h3>Abstract</h3>
For the last 20 years, Eastman has routinely employed the NIST search for the identification of unknowns. Initially, we primarily utilized EI searches, but in recent years, the increase in the availability and quality of tandem libraries plus associated software has greatly enhanced LC-MS library search results. More than 50 instruments and associated users are networked at Eastman world-wide. Our corporate library of &gt;55K entries in NIST format is automatically updated and distributed nightly.
The 2020 edition of the NIST library utilized with the NIST MS 2.4 search software offers many major enhancements. NIST for the last six years has had an ambitious program to acquire and analyze targeted chemicals (&gt;50,000). In addition, the novel <a href="https://gcms.labrulez.com/article/1128">hybrid GCMS EI and MSMS search</a> and <a href="https://lcms.labrulez.com/article/1110">LC/MS/MS Hybrid Search</a> expands the scope of all EI and tandem libraries.
PDF Presentation <a href="https://gcms.labrulez.com/paper/13187">for download</a>.
<h3>Detailed lectures from the series using the new version of NIST in GCMS and LCMSMS:</h3>
<ul>
<li><a href="https://gcms.labrulez.com/articles?search=nist&amp;tags=34">James Little - Wiley GCMS Seminar</a> at LabRulezGCMS
</li>
<li><a href="https://lcms.labrulez.com/articles?search=nist&amp;tags=34">James Little - LC/MS Unknown Identifications Using MSMS Libraries Seminar</a> at LabRulezLCMS
</li>
</ul>

Identification of Unknowns by GC-MS and LC-MS Using NIST Search with Commercial and User Libraries

<ul>
<li>🎤 Presenter: Petr Vozka (California State University, Los Angeles, Los Angeles, USA)</li>
<li>💾 <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/P_Vozka_MDCW_3801260112/P.-Vozka-MDCW.pdf">Presentation in PDF</a></li>
<li>📁 LabRulezGCMS profile: <a href="https://gcms.labrulez.com/companies/219">Complex Chemical Composition Analysis Lab (C³AL)</a></li>
</ul>
<blockquote>
💡 Book in your calendar: <a href="https://gcms.labrulez.com/events/436">15th Multidimensional Chromatography Workshop (MDCW) January 2024</a>
</blockquote>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/15th_Multidimensional_Chromatography_MDC_Workshop_Main_Banner_45f9ba053d/15th-Multidimensional-Chromatography-(MDC)-Workshop-Main-Banner.jpg" alt="15th Multidimensional Chromatography (MDC) Workshop 2024"/>
<h3>Abstract</h3>
<a href="https://gcms.labrulez.com/library?instrumentationItems=2">Comprehensive two-dimensional gas chromatography</a> (GC×GC) has become the state-of-the-art instrument for qualitative and quantitative analysis of volatile and semi-volatile complex mixtures and has emerged as a powerful separation tool for studying:
<ul>
<li><a href="https://gcms.labrulez.com/library?categoryItems=1&amp;instrumentationItems=2">environmental samples</a></li>
<li><a href="https://gcms.labrulez.com/library?categoryItems=4&amp;instrumentationItems=2">petroleum fractions</a></li>
<li><a href="https://gcms.labrulez.com/library?instrumentationItems=2&amp;search=POPs">persistent organic pollutants</a></li>
<li><a href="https://gcms.labrulez.com/library?instrumentationItems=2&amp;search=drugs">drugs</a></li>
<li>and many more...</li>
</ul>
In the past 60 years, plastic waste has increased exponentially, while only 9% of plastic waste has been recycled and 12% incinerated. The remaining 79% (about 6 billion tons) of plastic waste has accumulated in landfills or oceans, where they slowly degrade and release microplastics and other toxic chemicals into the environment. To reduce the amount of plastic waste, conversion methods such as pyrolysis and hydrothermal processing are used to make oils, which can be further used to produce alternative fuels. These fuels have an alkene (olefin) content of up to 50 wt.%. Unfortunately, there are currently no methods for detailed quantitation of olefins in such concentrations.
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Petr_Vozka_Chemical_conversion_of_plastic_waste_into_fuels_7d93807821/MDCW-Petr-Vozka-Chemical-conversion-of-plastic-waste-into-fuels.jpg" alt="MDCW/Petr Vozka: Chemical conversion of plastic waste into fuels"/>
This talk aims to introduce a novel method applicable for the characterization and quantitation of aliphatic olefins in complex oils from plastic depolymerization, alternative, and petroleum-based fuels using GC×GC with a flame ionization detector. The talk also introduces teaching strategies for GC×GC technique inclusion to the laboratory portion of class syllabi.
<blockquote>
💡 The Multidimensional Chromatography Workshop (MDCW) <a href="https://gcms.labrulez.com/companies/218">Profile LabRulezGCMS (EN)</a>
</blockquote>
<blockquote>
💡 The Multidimensional Chromatography Workshop (MDCW) <a href="https://lcms.labrulez.com/companies/218">Profile LabRulezLCMS (EN)</a>
</blockquote>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Petr_Vozka_GC_GC_Training_Research_Facility_d25fe9ffe8/MDCW-Petr-Vozka-GCGC-Training-Research-Facility.jpg" alt="MDCW/Petr Vozka: GC×GC Training/Research Facility"/>
<h3>Presentation content</h3>
<ul>
<li>Comprehensive Two-Dimensional Gas Chromatography (GC×GC)
<ul>
<li>Introdction</li>
<li>GC×GC Chromatogram</li>
<li>Diagram of a GC×GC Instrument</li>
<li>How GC×GC is achieved</li>
<li>Modulation</li>
<li>GC×GC Chromatogram</li>
<li>GC×GC Classification</li>
<li>Quantitative results (some)</li>
</ul>
</li>
<li>Quantitative Analysis of Aliphatic Olefins in Fuels made from Plastic Waste by GC×GC
<ul>
<li>Detailed Analysis of Complex Chemical Mixtures</li>
<li>Plastic Waste in Oceans</li>
<li>Plastic Waste -Landfill</li>
<li>The growing plastic waste problem</li>
<li>Chemical conversion of plastic waste into fuels</li>
<li>DMDS Derivatization</li>
<li>Calculations</li>
<li>Results</li>
<li>Validation</li>
<li>Methods -disadvantages</li>
<li>Chromatogram –diesel-like sample pre-derivatization</li>
<li>Chromatogram –diesel-like sample post-derivatization</li>
<li>Future work</li>
</ul>
</li>
<li>GC×GC in Academia/Teaching
<ul>
<li>Course: Analytical Separations and Mass Spectrometry</li>
</ul>
</li>
</ul>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Petr_Vozka_Diagram_of_a_GC_GC_Instrument_6a8ed03c86/MDCW-Petr-Vozka-Diagram-of-a-GCGC-Instrument.jpg" alt="MDCW/Petr Vozka: Diagram of a GC×GC Instrument"/>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Petr_Vozka_How_GC_GC_is_achieved_4678d7bc6f/MDCW-Petr-Vozka-How-GCGC-is-achieved.jpg" alt="MDCW/Petr Vozka: How GC×GC is achieved"/>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Petr_Vozka_GC_GC_Classification_62e9991a8b/MDCW-Petr-Vozka-GCGC-Classification.jpg" alt="MDCW/Petr Vozka: GC×GC Classification"/>

Quantitative Analysis of Aliphatic Olefins in Fuels made from Plastic Waste by Comprehensive Two-Dimensional Gas Chromatography (Petr Vozka, MDCW 2023)

<ul>
<li>🎤 Presenter: Grant Ochoa, Robert Synovec (University of Washington, Seattle, USA)</li>
</ul>
<blockquote>
💡 Book in your calendar: <a href="https://gcms.labrulez.com/events/436">15th Multidimensional Chromatography Workshop (MDCW) January 2024</a>
</blockquote>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/15th_Multidimensional_Chromatography_MDC_Workshop_Main_Banner_45f9ba053d/15th-Multidimensional-Chromatography-(MDC)-Workshop-Main-Banner.jpg" alt="15th Multidimensional Chromatography (MDC) Workshop 2024"/>
<h3>Abstract</h3>
<a href="https://gcms.labrulez.com/library?categoryItems=4&amp;search=jet+rocket+fuels">Kerosene-based jet and rocket fuels</a> are critical to the success of the aerospace propulsion industry. There is an ongoing need to assess fuel composition more fully for the purpose of improving quantitative connections between fuel composition, properties, and system performance. Addressing this challenge benefits from implementation of <a href="https://gcms.labrulez.com/library?instrumentationItems=2">two-dimensional (2D) gas chromatography</a> with time-of-flight mass spectrometry detection (<a href="https://gcms.labrulez.com/library?instrumentationItems=2-3-13">GC×GC-TOFMS</a>) coupled with robust chemometric data analysis tools.
Working in the framework of implementing tile-based Fisher ratio (F-ratio) analysis, which discovers differences between sample classes, we have developed methodology to determine pure mass channels for discovered analytes for rapid and accurate quantification, which can be leveraged to facilitate class comparison-enabled mass spectrum purification (CCE-MSP) to obtain the pure mass spectrum for confident identification of discovered features.
Since polar compounds play an important role in thermal performance, developing tools for determining the polar content is paramount. To this end, we have implemented solid phase extraction (SPE) with GC×GC-TOFMS and tile-based F-ratio analysis, and more recently 1v1 analysis, which requires only one chromatogram per class to discover class distinguishing compounds, to comprehensively categorize the fuel components due to bulk hydrocarbons and/or to minor polar compounds. 
Lastly, these approaches are integrated to gain an in-depth understanding of the SPE sampling for these fuels. By analyzing sequential fractions of fuel passed through a SPE cartridge we discover, identify, and quantify analytes affected by SPE using either silica or alumina phases. Ultimately, this research leads to improved SPE sampling of targeted polar compounds.

Chemometric analysis for GC×GC-TOFMS jet and rocket fuel characterization (Grant Ochoa, MDCW 2023)

<ul>
<li>🎤 Presenter: Laura McGregor¹, Nick Molden², Ime Usen², Caroline Widdowson³, Bob Green⁴ (¹Peterborough, United Kingdom. ²Emissions Analytics, High Wycombe, United Kingdom. ³Markes International, Bridgend, United Kingdom. ⁴SepSolve Analytical, Peterborough, United Kingdom)</li>
</ul>
<blockquote>
💡 Book in your calendar: <a href="https://gcms.labrulez.com/events/436">15th Multidimensional Chromatography Workshop (MDCW) January 2024</a>
</blockquote>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/15th_Multidimensional_Chromatography_MDC_Workshop_Main_Banner_45f9ba053d/15th-Multidimensional-Chromatography-(MDC)-Workshop-Main-Banner.jpg" alt="15th Multidimensional Chromatography (MDC) Workshop 2024"/>
<h3>Abstract</h3>
With the increased uptake of hybrid and electric vehicles, the impact of non-exhaust emissions is of growing concern for human health and the environment. It is now important to obtain a comprehensive view of all possible sources of volatile organic chemicals (VOCs) from vehicles, including emissions from materials, such as foam, carpeting and trimmings, as well as those generated through tyre wear.
The recent global push towards a circular economy has also meant that automotive manufacturers are being urged to improve the sustainability of their operations by increasing the use of recycled or renewable materials, such as innovative plant-derived plastics. Robust quality control is therefore essential to ensure these novel products will not produce volatile emissions that could be considered harmful or malodourous.
However, the sample and matrix complexity, as well as an ever-expanding list of compounds of concern makes it challenging for those responsible for performing sampling and analysis. This has led to a need for innovative new methods to be created for complete emissions characterisation.
Here, we will demonstrate the use of <a href="https://gcms.labrulez.com/library?instrumentationItems=8&amp;manufacturerItems=7">thermal desorption (TD)</a> for versatile sampling of emissions from exhausts, vehicle interiors and tyres. When coupled with GC×GC–TOF MS and novel chemometric analysis, this provides improved chemical fingerprinting of emissions to enhance our understanding of how vehicles may impact the environment and human health.
We will show how this future-proof system can go beyond current regulations to help accelerate research and development and guide the automotive industry towards better strategies to limit environmental impact.

Analysis of vehicle emissions using thermal desorption and GC×GC–TOF MS (Laura McGregor, MDCW 2023)

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

The Multidimensional Chromatography Workshop

My main interest is the identification of organic compounds by mass spectrometry in organic mixtures.

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