16th MDCW 2025 (Day 2)

<h3><strong>Program WEDNESDAY February 5, 2025</strong></h3><ul><li><a target="_blank" rel="noopener noreferrer" href="https://www.multidimensionalchromatography.com/uploads/5/8/9/1/58913545/_final_16mdcw_guidebook.pdf"><strong>Final Guidebook (PDF)</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://www.multidimensionalchromatography.com/uploads/5/8/9/1/58913545/_global_abstract.pdf"><strong>Abstract Book (PDF)</strong></a></li></ul><h5>8:00 - 8:30 AM Registration</h5><h5>8:30 - 8:50 AM - <strong>Multidimensional gas chromatography-mass spectrometry for the elucidation of indoor air quality improvements arising from planned interventions</strong></h5><ul><li>Patricia Forbes (University of Pretoria, Pretoria, South Africa)</li></ul><p>Indoor air quality has a direct impact on human health, and encompasses exposure from both domestic and occupational environments. Combustion is a known source of semi-volatile organic compounds, including polycyclic aromatic hydrocarbons (PAHs), many of which may negatively impact human health with particular reference to respiratory illness and disease. Governments and industries may therefore undertake interventions to reduce combustion emissions and their associated impacts. A robust analytical methodology is required to correctly assess any improvements in the resulting air quality. Multidimensional gas chromatography-mass spectrometry (GC×GC-MS) is an indispensable tool in this regard, as the enhanced separation which it provides enables correct peak identification and quantification.</p><p>The results of two studies are presented which aimed to improve air quality by the implementation of combustion-related interventions. The first involved an occupational setting, whereby biodiesel was tested as an alternative to diesel in fueling a heavy duty vehicle in a South African underground platinum mine. Sampling of gaseous emissions onto multichannel polydimethylsiloxane traps was conducted in this confined environment (akin to indoor air) followed by GC×GC-MS analysis, focusing on PAHs. In the second study, the impact on domestic air quality resulting from the replacement of coal/wood stoves with gas stoves was assessed in an informal settlement in South Africa, by similarly sampling and analyzing the gaseous combustion emissions pre- and post intervention in 25 households and at eight ambient locations. The importance of utilizing multidimensional chromatography for these applications will be discussed in the context of the assessment of air quality improvements.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Patricia_Forbes_Multidimensional_gas_chromatography_mass_spectrometry_for_the_elucidation_of_indoor_air_quality_improvements_arising_from_planned_interventions_d5b551e571.jpg" alt="MDCW: Patricia Forbes - Multidimensional gas chromatography-mass spectrometry for the elucidation of indoor air quality improvements arising from planned interventions" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Patricia_Forbes_Multidimensional_gas_chromatography_mass_spectrometry_for_the_elucidation_of_indoor_air_quality_improvements_arising_from_planned_interventions_d5b551e571.jpg 245w," sizes="100vw" width="2856" height="1721"></p><h5>8:50 - 9:10 AM - <strong>What’s in the dust? GC×GC-MS based non-target screening of house dust</strong></h5><ul><li>Andriy Rebryk</li></ul><h5><strong>9:10 - 9:20 AM - TD-GC-MS/O and TD-GC×GC-HRTOFMS for the characterization of odorous compounds in recycled materials</strong></h5><ul><li>Catherine Brasseur</li></ul><h5>9:30 - 9:50 AM - <strong>An aliquot push-pull interface for coupling the first and second dimension separations in two-dimensional liquid chromatography</strong></h5><ul><li>Dwight Stoll (Gustavus Adolphus College, Saint Peter, USA)</li></ul><p>Two-dimensional liquid chromatography (2D-LC) separations are increasing in popularity, both for the analysis of relatively simple, but hard-to-separate mixtures, and the analysis of highly complex mixtures such as those encountered in the analysis of biological samples. Despite advances in many aspects of the instrument hardware and software needed for routine use of 2D-LC, there are some aspects of the technology that have hardly changed since the first online 2D separations were demonstrated several decades ago. In this presentation we will describe a novel approach to interfacing the first and second dimensions of separation that addresses some of the shortcomings of existing technology. The approach – which we descriptively refer to as a “push-pull” interface – lets go of the conventional fixed loop feature of existing interfaces, and uses a precisely controlled, high pressure syringe to first “pull” in an aliquot of first dimension effluent that we desire to transfer to a second dimension for further separation. Then, it is “pushed” into the mobile phase stream of the second dimension and carried to the second dimension column. There are several advantages of this approach over existing ones, including software control of both the aliquot volume, and the rate at which the aliquot is fed into the second dimension mobile phase stream. In addition to an explanation of the modulation cycle, we will share results of preliminary work to illustrate the basic features of the interface/approach and show application examples that highlight the advantages of the push-pull interface over existing interfaces for 2D-LC.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Dwight_Stoll_An_aliquot_push_pull_interface_for_coupling_the_first_and_second_dimension_separations_in_two_dimensional_liquid_chromatography_8661d51930.jpg" alt="MDCW: Dwight Stoll - An aliquot push-pull interface for coupling the first and second dimension separations in two-dimensional liquid chromatography" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Dwight_Stoll_An_aliquot_push_pull_interface_for_coupling_the_first_and_second_dimension_separations_in_two_dimensional_liquid_chromatography_8661d51930.jpg 240w," sizes="100vw" width="2016" height="1309"></p><h5>9:50 - 10:10 AM - <strong>Development of a MULTI-2D LC×LC-ESI/TPI-DUAL SOURCE-QTOF-MS for the analysis of complex samples</strong></h5><ul><li>Oliver Schmitz&nbsp;</li></ul><h5>10:10 - 10:40 AM Coffee Break</h5><h5>10:40 - 11:00 AM - <strong>Characterization of chemical exposures from cannabis and vape devices using GC×GC-MS</strong></h5><ul><li>James Harynuk&nbsp;</li></ul><h5>11:00 - 11:20 AM - <strong>Quantification of heterocyclic aromatic compounds (nso-het) in unfractionated and fractionated fuel samples by comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry</strong></h5><ul><li>Pedro Victor Bomfim Bahia</li></ul><h5>11:20 - 11:40 AM - <strong>Polyaromatic hydrocarbon quantification in plastic pyrolysis oils</strong></h5><ul><li>Melissa Dunkle&nbsp;</li></ul><h5>12:20 - 12:40 PM - <strong>Sample preparation approaches coupled with GC×GC-MS for the characterization of new energy materials wastes</strong></h5><ul><li>Giulia Giacoppo</li></ul><h5>12:40 - 1:30 PM Lunch</h5><h5>1:30 - 1:40 PM<strong> - Pyrolysis and GC×GC-MS. a hot topic!</strong></h5><ul><li>Robert Cody (JEOL USA INC, PEABODY, MA, USA)</li></ul><p>Thermal desorption and pyrolysis (TD/PY) is a valuable sample introduction method for materials analysis with combined gas chromatography and mass spectrometry (GC-MS). Polymers can be identified by their characteristic pyrograms, and a database is available for the major pyrolysis products. However, pyrolysis produces much more complex mixtures than can be separated by one-dimensional gas chromatography alone!</p><p>Comprehensive two-dimensional gas chromatography combined with mass spectrometry (GC×GC-MS) is a useful approach to monitor pyrolysis reactions on a small scale and characterize the products of pilot-plant pyrolysis. High-resolution mass spectrometry and soft ionization methods (chemical ionization, photoionization, and field ionization) are essential tools for the identification of unknowns in these complex mixtures. To view things from a completely different perspective, soft ionization and pyrolysis with a deactivated fused silica column that provides _no_ GC separation shows high-molecular-weight pyrolysis products that are not detectable by GC-MS or GC×GC-MS.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Robert_Cody_Pyrolysis_and_GC_GC_MS_a_hot_topic_522ba8f036.jpg" alt="MDCW: Robert Cody - Pyrolysis and GC×GC-MS. a hot topic!" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Robert_Cody_Pyrolysis_and_GC_GC_MS_a_hot_topic_522ba8f036.jpg 234w," sizes="100vw" width="1999" height="1333"></p><h5>1:40 - 1:50 PM - <strong>Speciation of chlorine-contaning molecules in plastic pyrolysis oils&nbsp;</strong></h5><ul><li>Bruno da Costa Magalhaes</li></ul><h5>1:50 - 2:00 PM - <strong>Application of pearson correlation coefficient to two-dimensional gas chromatography high-resolution time-of-flight mass spectrometry as a comparison and discovery-based technique</strong></h5><ul><li>Michelle Corbally</li></ul><h5>2:00 - 2:10 PM<strong>&nbsp;- Ambient ultrafine particles: classification, chemical characterization, and quantification of ubiquitous pahs via DTD-GC×GC-TOFMS</strong></h5><ul><li>Nadine Gawlitta</li></ul><h5>2:10 - 2:30 PM<strong> SCSC Poster Awards</strong></h5><h5><strong>P-2: OVERCOMING THE MODULATION CHALLENGES IN TWO-DIMENSIONAL</strong><br><strong>LIQUID CHROMATOGRAPHY</strong></h5><ul><li>Rick van den Hurk<sup>1,2</sup> (<sup>1</sup>Analytical Chemistry group, van ’t Hoff Institute for Molecular Science (HIMS), Universiteit van Amsterdam, Amsterdam, Netherlands. <sup>2</sup>Centre for Analytical Sciences Amsterdam (CASA), Amsterdam, Netherlands.)</li></ul><p>To improve the applicability of two-dimensional liquid chromatography (2D-LC), much of the recent research aims to solve one of its biggest challenges: solvent incompatibility. Solvent incompatibility occurs when complementary separation modes are coupled whereby the solvent of the first dimension is a strong eluent in the second-dimension separation mode. Several modulation strategies have been developed to tackle this problem, including stationary-phase-assisted modulation (SPAM), active solvent modulation (ASM), and at-column dilution. These strategies aid in (partially) solving incompatibility for specific samples and selectivity combinations. However, they also further complicate the intricate method-development process for 2D-LC separations. During any 2D-LC method-development process, whether it be heart-cutting or comprehensive, the same question inevitably returns: Which modulation strategy should be used, if any?</p><p>Automated method-development workflows aim to answer such questions for the users. However, such automated workflows do not currently aid in selecting modulation strategies. To enable optimization algorithms to address this issue, we need to determine the exact nature of complications and the conditions under which they occur.</p><p>In this presentation, we present advancements in unifying existing theoretical and practical knowledge on modulation strategies with new findings to address challenges in the automated selection and design of modulation setups. We provide examples of common separation mechanism combinations for both small and large molecules, including reversed-phase liquid chromatography (RPLC), hydrophilic interaction chromatography, and organic size-exclusion chromatography paired with RPLC. Key parameters for consideration during the selection and design process are emphasized.</p><figure class="image"><img style="aspect-ratio:1713/2270;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_SCSC_Poster_Awards_2025_e9dbb5ec23.jpg" alt="MDCW: SCSC Poster Awards 2025 (Rick van den Hurk)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_SCSC_Poster_Awards_2025_e9dbb5ec23.jpg 118w," sizes="100vw" width="1713" height="2270"></figure><h5><strong>P-25: BREATH SAMPLING AND PATIENT CONSIDERATIONS FOR CLINICAL IMPLEMENTATION: A COMPARATIVE STUDY</strong></h5><ul><li>Thibault Massenet (University of Liège, Liège, Belgium. 2PSL University, Paris, France. 3CHU, Liège, Belgium)</li></ul><p>This study presents a comprehensive comparison of three exhaled breath sampling methods: ReCIVA, Tedlar bags, and BioVoc. To rigorously evaluate these methods, we employed the Peppermint Initiative, a standardized protocol designed to induce a temporary alteration in the exhaled breath profile. This approach allowed us to track the washout curves of volatile organic compounds (VOCs) following the ingestion of peppermint oil. The collected samples were analyzed using two-dimensional gas chromatography (GC×GC) coupled with high- and medium-resolution mass spectrometry, ensuring detailed and robust analysis.</p><p>In addition to determining the most effective and reliable sampling technique for clinical use, this study also provides an overview of the commonly used methods, highlighting their strengths and weaknesses in a clinical context as the breathomics community moves towards standardizing collection procedures. This study is currently ongoing. 5 voluntary participants for each sampling method participated to the study. Samples were injected following strict QC protocols to ensure that variability was not instrument-related. Preliminary statistical analysis suggests that variability is induced by the sampling method, potentially linked to adsorption processes, although similar washout curves across all participants support the Peppermint Initiative as a reference for breath sampling assessments.</p><p>We also considered patient comfort and gathered feedback from hospital staff involved in sampling processes to ensure that the selected method is both analytically sound and clinically practical. The primary goal of this study is to deliver a detailed evaluation of these methods concerning their potential clinical application.</p><figure class="image"><img style="aspect-ratio:1713/1900;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_SCSC_Poster_Awards_2025_2_70c4f2c2e1.jpg" alt="MDCW: SCSC Poster Awards 2025 (Thibault Massenet)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_SCSC_Poster_Awards_2025_2_70c4f2c2e1.jpg 141w," sizes="100vw" width="1713" height="1900"></figure><h5>2:30 - 2:50 PM<strong> Closing Remarks</strong></h5><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_Closing_Remarks_Katelynn_Perrault_Uptmor_883b3ee61f.jpg" alt="MDCW: Closing Remarks (Katelynn Perrault Uptmor)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_Closing_Remarks_Katelynn_Perrault_Uptmor_883b3ee61f.jpg 209w," sizes="100vw" width="1600" height="1195"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/MDCW_16th_MDCW_2025_Day_3_Pierre_Hugues_Stefanuto_Dwight_Stoll_Petr_Vozka_Katelynn_Perrault_Uptmor_40d9fd72ed.jpg" alt="MDCW: 16th MDCW 2025 (Day 3) - Pierre-Hugues Stefanuto, Dwight Stoll, Petr Vozka, Katelynn Perrault Uptmor" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_MDCW_16th_MDCW_2025_Day_3_Pierre_Hugues_Stefanuto_Dwight_Stoll_Petr_Vozka_Katelynn_Perrault_Uptmor_40d9fd72ed.jpg 159w," sizes="100vw" width="1200" height="1182"></p>

16th MDCW 2025 (Day 3)

<p><strong>This webinar series demonstrates the use of the Thermo Freestyle 1.8 SP2 QF1 software for processing LCMS product-ion mass spectra &nbsp;with the NIST 23 Mass Spectral Search Program (v.3.0). &nbsp;Spectra are easily exported from Freestyle to NIST Search for component identifications utilizing the NIST MSMS libraries and any other available user, crowd-sourced, and commercial MSMS libraries. &nbsp;Freestyle is a very convenient software package for processing data obtained with the their Orbitrap LCMS instruments. &nbsp;In one run both the MS1 and MS2 spectra are obtained in both positive and negative ion modes. &nbsp;The Diode arrary and UV channels can also be easily displayed for targeting the desired species noted in LC analyses.</strong></p><h5><strong>Handout for whole series</strong></h5><ul><li>Part 1: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Part_1_Data_Processing_My_Favorite_e29bfc0816.pdf">My Favorite Processing Mode in Freestyle</a></li><li>Part 1A: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Part_1_A_Data_Processing_Preferred_plus_Nearby_Precursors_33bc95778b.pdf">Using "Nearby Precursor" Enhanced Processing Mode in FreeStyle</a></li><li>Part 2: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Part_2_Data_Processing_Alternate_99a4b51fa6.pdf">Alternate Processing Modes in Freestyle</a></li><li>Part 3: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/part_3_improved_handout_d14f81cc32.pdf">Setup of Basic Settings in Freestyle and NIST Search</a></li><li>Part 4: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Part_4_NIST_search_type_demonstration_adb3cdc1c5.pdf">Different NIST MSMS Searches Demonstrated</a></li><li>Part 5: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Part_5_Elemental_Composition_demonstration_27e151914b.pdf">Elemental Processing within Thermo Freestyle</a></li></ul><h3><span><strong>Part 1: Data Processing for NIST MSMS Search Using Thermo Freestyle Software (My Favorite Approach)</strong></span></h3><p><span>This guide outlines my preferred method for processing data in <strong>Thermo Freestyle software</strong> for <strong>NIST MSMS searches</strong>. These steps streamline data parsing and ensure accurate mass spectral interpretation for <strong>LC-MS and MSMS analyses</strong>.</span></p><h4><span><strong>Equipment &amp; Software</strong></span></h4><ul data-spread="false"><li><span><strong>Thermo Orbitrap MSMS</strong></span></li><li><span><strong>Thermo Freestyle Software</strong></span></li><li><span><strong>NIST 2023 Tandem Library</strong></span></li></ul><h4><span><strong>Orbitrap Data One Acquisition</strong></span></h4><ul data-spread="false"><li>LC-MS and MSMS Analyses</li><li><span>Non-targeted acquisition of MSMS</span></li><li><span>Positive and Negative Mode</span></li><li><span>Photo Detector Array (PDA) and UV-VIS Analyses</span></li><li><span>Example compounds:</span><ul data-spread="false"><li><span><strong>Uvinul 3000</strong></span> <i><span>(MW 214)</span></i></li><li><span><strong>Tinuvin 234</strong></span> <i><span>(MW 447)</span></i></li></ul></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_NIST_2023_Tandem_Library_Great_Resource_for_Unknown_Identifications_f4fc13b103.jpg" alt="James Little: NIST 2023 Tandem Library Great Resource for Unknown Identifications" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_NIST_2023_Tandem_Library_Great_Resource_for_Unknown_Identifications_f4fc13b103.jpg 245w," sizes="100vw" width="1384" height="854"></p><h4><span><strong>My Favorite Data Processing Workflow</strong></span></h4><ul><li>shared with me by colleague</li></ul><h5><span><strong>Step 1: Setting Up Freestyle Windows</strong></span></h5><p><span>To optimize the workspace for data processing:</span></p><ol data-spread="false"><li><span>Open <strong>three</strong> windows at the bottom of Freestyle:</span><ul data-spread="false"><li><span><strong>Top window:</strong> Positive ion MS1</span></li><li><span><strong>Second window:</strong> Negative ion MS2</span></li><li><span><strong>Bottom window:</strong> UV or PDA trace</span></li></ul></li><li><span>Save this layout in <strong>Workspace Options/Layouts</strong> to ensure automatic parsing when opening new files.</span></li><li><span>Add the <strong>Nearby Precursors</strong> feature to simplify MSMS selection (except for averaged MS spectra).</span></li></ol><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Step_1_Setting_Up_Freestyle_Windows_0dac4585f9.jpg" alt="James Little: Step 1 - Setting Up Freestyle Windows" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Step_1_Setting_Up_Freestyle_Windows_0dac4585f9.jpg 245w," sizes="100vw" width="1839" height="403"></p><h5><span><strong>Step 2: Adjusting the Window Layout</strong></span></h5><ol data-spread="false"><li><span>Use <strong>Select Filter</strong> to:</span><ul data-spread="false"><li><span>Change the top window to <strong>positive ion</strong></span></li><li><span>Change the second window to <strong>negative ion</strong></span></li><li><span>Choose <strong>PDA or UV</strong> for the bottom window</span></li></ul></li><li><span>The spectrum window will display the <strong>selected MS/MS data</strong> for further processing.</span></li></ol><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Step_2_Adjusting_the_Window_Layout_d18baf8c37.jpg" alt="James Little: Step 2 - Adjusting the Window Layout" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Step_2_Adjusting_the_Window_Layout_d18baf8c37.jpg 245w," sizes="100vw" width="1829" height="1042"></p><h5><span><strong>Step 3: Processing MSMS Data</strong></span></h5><ol data-spread="false"><li><span>Left-click in the <strong>top box</strong> for the <strong>positive ion chromatogram</strong>.</span></li><li><span>Right-click to <strong>average the spectrum</strong> in the Spectrum box.</span></li><li><span>Subtract background if necessary <strong>before averaging</strong>.</span></li><li><span>Populate the <strong>Avg Range</strong> box and select <strong>Range 1</strong>.</span></li><li><span>Go to <strong>Positive Ion Chromatogram</strong>, specify the range, and confirm.</span></li><li><span>Avoid averaging MS2 spectra when exporting to <strong>NIST search</strong>, as it will convert accurate mass to <strong>nominal mass</strong>.</span></li></ol><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Step_3_Processing_MSMS_Data_5a5e2b87b5.jpg" alt="James Little: Step 3 - Processing MSMS Data" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Step_3_Processing_MSMS_Data_5a5e2b87b5.jpg 245w," sizes="100vw" width="1878" height="1059"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Step_3_Processing_MSMS_Data_1_131f4645ca.jpg" alt="James Little: Step 3 - Processing MSMS Data" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Step_3_Processing_MSMS_Data_1_131f4645ca.jpg 234w," sizes="100vw" width="1513" height="1011"></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Step_3_Processing_MSMS_Data_2_6ff9040f00.jpg" alt="James Little: Step 3 - Processing MSMS Data" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Step_3_Processing_MSMS_Data_2_6ff9040f00.jpg 245w," sizes="100vw" width="1738" height="1046"></p><h5><span><strong>Step 4: Selecting an MS2 Spectrum for NIST Search</strong></span></h5><ol data-spread="false"><li><span>Identify an <strong>m/z value of interest</strong> (e.g., <strong>m/z 215.0702</strong>).</span></li><li><span>Apply <strong>Chromatogram range filter</strong> to isolate the target ion.</span></li><li><span>The MS2 spectrum will replace the MS1 chromatogram in the top window.</span></li><li><span>Click on the peak of interest to generate an <strong>MS2 spectrum</strong>.</span></li><li><span>Repeat the process for <strong>Negative Ion MS2 (MSMS) spectrum</strong>.</span></li><li><span>Send spectra to <strong>NIST MS search</strong> for <strong>compound identification</strong>.</span></li></ol><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Step_4_Selecting_an_MS_2_Spectrum_for_NIST_Search_271afd5538.jpg" alt="James Little: Step 4 - Selecting an MS2 Spectrum for NIST Search" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Step_4_Selecting_an_MS_2_Spectrum_for_NIST_Search_271afd5538.jpg 245w," sizes="100vw" width="1849" height="1125"></p><h3><span><strong>Conclusion</strong></span></h3><p><span>Using this workflow, Thermo Freestyle software efficiently processes LC-MS/MS data for <strong>NIST searches</strong>, ensuring accurate identification of unknown compounds. By saving custom layouts and avoiding averaged MS2 spectra, this method maximizes precision and efficiency.</span></p>

 Data Processing for NIST MSMS Search Using Thermo Freestyle Software (My Favorite Approach)

Article

Events

Academy

Video

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

The Multidimensional Chromatography (MDC) Workshop

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

James Little/Mass Spec Interpretation Services

Separation Science

Agilent Technologies

Bruker

Plasmion

Spectroscopy & Separation Science

<h3><strong>Direct screening enables fast identification and comparison of substances</strong></h3>
<p>Fast &amp; Direct Screening enables to identify or compare different substances without any sample preparation.</p>
<h3><strong>Screening with quantification delivers reliable concentration levels</strong></h3>
<p>Screening with quantification not only enables a fast identification of substances but also provides reliable information about concentration levels to compare with standards or thresholds.</p>
<h3><strong>Automated all-in-one workflow simplifies routine analytics</strong></h3>
<p>All-in-one-Workflow reduces effort and cost in routine analytics as it enables to only perform detailed GC-MS analysis for positively screened samples.</p>
<h4><strong>Conventional Ionization Technologies</strong></h4>
<p>With conventional atmospheric pressure methods, the ions are mostly <strong>formed outside the inlet of an MS</strong>. This implies that the substance to be analyzed (e.g. coffee) cannot be analyzed directly, but is usually &quot;sprayed&quot; into the MS in the form of a sample (liquid extract) via the ionization source.</p>
<h4><strong>SICRIT® Technology</strong></h4>
<p>The SICRIT® (Soft Ionization by Chemical Reaction In Transfer) ionization source is <strong>interfaced with</strong> the atmospheric pressure <strong>inlet of the MS</strong> and ionizes every substance which is drawn into the MS by its inherent vacuum.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Plasmion_Conventional_MS_Ionization_Technologies_vs_SICRIT_Technology_8999716e25/Plasmion-Conventional-MS-Ionization-Technologies-vs.-SICRIT(r)-Technology.png" alt="Plasmion: Conventional MS Ionization Technologies vs. SICRIT® Technology"/></p>
<h4><strong>SICRIT® Characteristics</strong></h4>
<ul>
<li>Simple extension of MS inlet</li>
<li>Concentric dielectric barrier discharge</li>
<li>Sample ionized during transfer into MS</li>
<li>Soft ionization by proton transfer and UV light</li>
<li>No consumables</li>
</ul>


Plasmion: Direct MS Screening - Get Results Faster with SICRIT

Direct MS Screening - Get Results Faster with SICRIT

<p><strong>Agilent and GERSTEL are happy to host this 4-day live virtual seminar discussing how you can assure safety, authenticity, and quality of alcoholic beverages. The focus will be on sharing the latest in technology developments and capabilities, new applications, and customer stories. Topics include spirits, wine, beer, and cider.  There is something for everyone in this seminar series and we are glad to see you here.</strong></p>
<h3><strong>Presentation 1: Characterizing free and bound monoterpene alcohols in wine fermentations</strong></h3>
<ul>
<li><strong>Presenter: Prof. Susan Ebeler</strong> (Professor, Department of Viticulture and Enology, University of California, Davis)</li>
<li><strong>Presenter: Dr. Larry Lerno</strong> (Director, Food Safety and Measurement Facility, University of California, Davis)</li>
</ul>
<p>Monoterpenes and their glycosidically boud pre-cursors contribute important aroma characteristics to many grape and wine varieties. This presentation will describe multi-dimensional approaches to characterize free and glycosidically-bound monoterpenes in grapes and wines. Glycosidically-bound terpenes are isolated from grapes and the aglycones identified by hydrolysis followed by SPME-GC/MS. The intact glycosides are tentatively identified by ultrahigh performance liquid chromatography quadrupole time of flight mass spectrometry (UHPLC-QTOF/MS). This work enhances understanding of the ways that monoterpenyl glycosides contribute to grape and wine volatile aroma composition.</p>
<h5><strong>Key Learning Objectives/What attendees will learn:</strong></h5>
<ul>
<li>Role of free and glycosidically bound monoterpenes on grape and wine aroma and flavor.</li>
<li>Analytical approaches using SPME-GC/MS and UHPLC-QTOF/MS to identify and monitor glycosidically-bound monoterpenes in grapes and wines.</li>
<li>Information about impacts of fermentation conditions on glycosidically-bound monoterpenes in wine</li>
</ul>
<h5><strong>Who Should Attend:</strong></h5>
<p>Analytical chemists, food and wine chemists, anyone with interest in food and wine flavor and aroma</p>
<h3><strong>Presentation 2: Solventless Extraction Techniques for the Analysis of Wine</strong></h3>
<ul>
<li><strong>Presenter: Dr. John Stuff</strong> (Manager, Analytical Services Group, GERSTEL)</li>
</ul>
<p>This talk will focus on solventless extraction techniques for the analysis of wines. Examples of each technique will be presented. The advantages and disadvantages of each technique will be discussed.</p>
<h5><strong>Key Learning Objectives/What attendees will learn:</strong></h5>
<ul>
<li>Different solventless extraction techniques for the analysis of beverages</li>
<li>Advantages and disadvantages of each technique</li>
</ul>
<h5><strong>Who Should Attend:</strong></h5>
<p>Anyone involved in the analysis of beverages, food, flavor or fragrances</p>
<h3><strong>Presentation 3: Effect of Winemaking on Element Profiles and Arsenic Species</strong></h3>
<ul>
<li><strong>Presenter: Dr. Jenny Nelson</strong> (Applications Scientist, Agilent Technologies)</li>
</ul>
<p>Metals and minerals play important roles in the production of wine and can impact the overall quality of the finished product. Although a wine’s element content is known to be influenced by environmental conditions originating in the vineyard, it is not entirely understood how winemaking processes impact the final metal concentrations. After a long 2 year study, we are ready to share findings on metals and minerals role in the production of wine and the impact on overall quality. The elemental content of wine is known to be influenced by environmental conditions originating at the vineyard, however, it is not known how winemaking processes impact the final metal concentrations.</p>
<h5><strong>Key Learning Objectives/What attendees will learn:</strong></h5>
<ul>
<li>How metals and minerals play an important role in the production of wine.</li>
<li>How to use elemental fingerprinting for the geographic determination of wine.</li>
<li>How ICP-MS is used in the wine industry.</li>
</ul>
<h5><strong>Who Should Attend:</strong></h5>
<p>Anyone interested in elemental analysis of wine</p>
<blockquote>
<p><strong>Presenter: Prof. Susan Ebeler (Professor, Department of Viticulture and Enology, University of California, Davis)</strong></p>
</blockquote>
<blockquote>
<p>Dr. Ebeler is a professor in the Department of Viticulture and Enology at UC Davis. She seeks to answer questions about food and beverage flavor, quality and health effects, using analytical tools including gas chromatography-mass spectrometry, and high-performance liquid chromatography-mass spectrometry, to study the effects of agricultural practices, fermentation, processing, and storage on composition of grapes, wines, and other foods and beverages.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: Larry Lerno, PhD (Director, Food Safety and Measurement Facility, University of California, Davis)</strong></p>
</blockquote>
<blockquote>
<p>Dr. Lerno is a specialist in the Department of Viticulture and Enology at UC Davis where he serves as the Director of Research of the UC Davis Food Safety and Measurement Facility. Dr. Lerno uses gas and liquid chromatography coupled to mass spectrometric detectors to explore the aroma, flavor, and taste compounds in foods and beverages and how agricultural, processing, and environmental factors may effect these compounds.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: John Stuff, PhD (Manager, Analytical Services Group, GERSTEL)</strong></p>
</blockquote>
<blockquote>
<p>Dr. Stuff’s is currently Manager of the Analytical Services Group with GERSTEL, Inc in Baltimore, MD. He is responsible for methods development for sample preparation and introduction for gas chromatography-mass spectrometry. He develops and teaches customer training classes, gives seminars and posters at national and international meetings, conducts new product testing, and supports pre- and post-sales opportunities. He provides expert analytical support to a wide customer base including, food, flavor, fragrance, forensic, environmental, and chemical industries.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: Jenny Nelson, PhD (Application Scientist, Agilent Technologies, Inc.)</strong></p>
</blockquote>
<blockquote>
<p>Jenny Nelson received her Ph.D. in Analytical Chemistry from the University of Cincinnati in 2007, and her MBA from Saint Mary’s College of California in 2011. Currently, Jenny is an Application Chemist for the Life Science and Chemical Analysis team at Agilent Technologies, joining in 2012 (with a step away in 2019). Jenny is also an Adjunct Professor in the Department of Viticulture and Enology at University of California, Davis since 2013. Jenny has been very active with AOAC and ASTM over the past 8 years, serving on expert review panels, chairing committees, and volunteering to develop new methods needed by the industry.</p>
</blockquote>


Agilent Technologies: Alcoholic Beverages Virtual Seminar

Alcoholic Beverages Virtual Seminar - Wine

Characterizing free and bound monoterpene alcohols in wine fermentations & Solventless Extraction Techniques & Element Profiles and Arsenic Species.

<p><strong>Agilent and GERSTEL are happy to host this 4-day live virtual seminar discussing how you can assure safety, authenticity, and quality of alcoholic beverages. The focus will be on sharing the latest in technology developments and capabilities, new applications, and customer stories. Topics include spirits, wine, beer, and cider.  There is something for everyone in this seminar series and we are glad to see you here.</strong></p>
<h3><strong>Presentation 1: Identification of Markers of Consumer Acceptability in Lager Beer</strong></h3>
<ul>
<li><strong>Presenter: Benjamin Gelinas</strong> (Postdoctoral Researcher, Ohio State University)</li>
</ul>
<p>Beer remains the largest alcoholic beverage category in terms of volume of consumption, with lager beer being the largest style. An un-targeted flavoromics approach coupling consumer acceptability ratings of 15 lager beers was used to identify markers of consumer acceptability in beer. Top variables of importance were isolated, quantified, and identified prior to recombination studies to demonstrate the effect of these compounds on consumer acceptance and preference.</p>
<h5><strong>Key Learning Objectives/What attendees will learn:</strong></h5>
<ul>
<li>Improved understanding of chemical drivers of beer on acceptance</li>
<li>Improved understanding of the role of iso-humulones on bitterness in beer</li>
<li>Implications of ingredients and processing on flavor and consumer acceptance</li>
</ul>
<h5><strong>Who Should Attend:</strong></h5>
<p>Personnel involved in the production of lager beer or lager beer ingredients</p>
<h3><strong>Presentation 2: LC-MS Analysis of Hop-Derived Humulone Constituents in Beer</strong></h3>
<ul>
<li><strong>Presenter: Prof. Bruce C. Hamper</strong> (Associate Teaching Professor, University of Missouri – St. Louis)</li>
</ul>
<p>Hops are essential ingredients for the brewing of beer, providing bitter flavors, desirable taste and hops aroma in the final product. The contribution of humulones and related components in hops to bitter flavors in beer is dependent on numerous factors including the quality, variety and quantity of hops used, specific addition protocols during the brewing recipe, nature of other ingredients and details of the brewing process.  Liquid chromatography-mass spectrometry (LC-MS) using electrospray ionization coupled with selective ion monitoring (SIM-MS) is particularly useful for profiling the compounds obtained from hops utilization during brewing.  Small scale brews from university brewing courses can be compared and evaluated in an efficient manner. </p>
<h5><strong>Key Learning Objectives/What attendees will learn:</strong></h5>
<ul>
<li>Importance of LC-MS using selective ion monitoring for rapid analysis of complex samples.</li>
<li>Impact of key ingredients used in the brewing of beer on beer flavor.</li>
<li>Key features of hops components and their contribution to beer bitterness.</li>
</ul>
<h5><strong>Who Should Attend:</strong></h5>
<p>This webcast will be of interest to scientists using analytical techniques for measurement of multiple components in complex mixtures.  Focusing on food analysis provides intriguing examples that can relate to everyday experience and capture the imagination.  Science educators will be interested in the application of these techniques to classroom and laboratory exercises.</p>
<h3><strong>Presentation 3: A HS-SPME Arrow/GC-MS Method for Determination of Smoke Taint-Related Volatile Phenols in Humulus lupulus</strong></h3>
<ul>
<li><strong>Presenter: Stacey Williams</strong> (Senior Chemist, New Belgium Brewing Company)</li>
<li><strong>Presenter: Justin Alexander</strong> (Analytical Chemist, New Belgium Brewing Company)</li>
</ul>
<p>With a record-breaking fire season across the Western US, an unknown number of food crops were exposed to significant quantities of smoke. Due to the length of the season, Humulus lupulus (hops) were exposed to smoke prior to harvest and during processing. Guaiacol and 4-methylguaiacol (4MG) are routinely used as markers to determine the extent of smoke-taint in the wine industry. Quantitating these compounds in smoke-exposed hops prior to use in the brewing process is needed to predict the likelihood of perceptible smoke taint in finished beer. This presentation encompasses the validated analytical method to accurately quantitate unbound guaiacol and 4-methylguaiacol in smoke-exposed hops.</p>
<h5><strong>Key Learning Objectives/What attendees will learn:</strong></h5>
<ul>
<li>Potential challenges in the raw material supply chain for the brewing industry</li>
<li>Validation of an analytical method</li>
<li>The impact of high aroma active volatiles (i.e., phenols) to beer</li>
</ul>
<h5><strong>Who Should Attend:</strong></h5>
<p>Anyone interested in potential wildfire risks to food crops, especially those handling raw materials used in the brewing industry</p>
<blockquote>
<p><strong>Presenter: Benjamin Gelinas (Postdoctoral Researcher, Ohio State University)</strong></p>
</blockquote>
<blockquote>
<p>Ben Gelinas is a postdoctoral researcher at Ohio State University whose primary research focuses on Beer and Beer acceptability. Ben’s background is in analytical flavor chemistry working at the Flavor Research and Education Center at Ohio State University.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: Prof. Bruce C. Hamper (Associate Teaching Professor, University of Missouri – St. Louis)</strong></p>
</blockquote>
<blockquote>
<p>Prof. Bruce Hamper teaches courses in brewing science and general chemistry at the University of Missouri-St. Louis. He leads a research group investigating synthesis and analysis of organic compounds and potential pharmaceutical agents. Current research includes development of synthetic methods for preparation of biomolecules using continuous flow processing. His group is also involved in development of analytical methods for profiling components in fermented beverages.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: Stacey Williams (Senior Chemist, New Belgium Brewing Company)</strong></p>
</blockquote>
<blockquote>
<p>Stacey Williams earned a BS in Chemistry at Metropolitan State College in Denver. She has extensive experience in high performance liquid chromatography (HPLC), gas chromatography (GC) and mass spectrometry through her work in pharma, biopharma and the beer industry. She is currently a principal scientist at New Belgium in the QA lab with responsibilities including method development, validation, gas chromatography - olfactory (GC-O) and instrument troubleshooting.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: Justin Alexander (Analytical Chemist, New Belgium Brewing Company)</strong></p>
</blockquote>
<blockquote>
<p>Justin Alexander graduated from Colorado State University with a Bachelor of Science in Fermentation Science &amp; Technology with a Minor in Food Science &amp; Safety. He has multiple years of experience in ultra-performance liquid chromatography (UPLC), primarily focusing on hop bittering components, organic acids, and fermentable carbohydrates. He currently holds a Scientist role in Quality Assurance at New Belgium Brewing Company in the Analytical Chemistry Lab.</p>
</blockquote>


Alcoholic Beverages Virtual Seminar - Beer

Markers of Consumer Acceptability in Lager Beer & LC-MS Hop-Derived Humulone Constituents in Beer & HS-SPME Arrow/GC-MS of Smoke Taint-Related Volatile Phenols.

<p><strong>Per- and polyfluoroalkyl substances (PFAS), an emerging class of toxic anthropogenic chemicals persistent in the environment, are currently regulated at the low part-per-trillion level worldwide in drinking water. Quantification and screening of these compounds currently rely primarily on liquid chromatography mass spectrometry (LC-MS).</strong></p>
<p>To better meet the regulatory demands of rapid screening of these chemicals, the hyphenating of solid phase microextraction (SPME) with direct analysis in real time (DART) will be demonstrated. PFAS analysis screened rapidly by DART on the Bruker EVOQ triple quadrupole using LC free workflows demonstrates a significant increase in productivity whilst also presenting a more economical and a greener solution for the lab.</p>
<p>Join us live for the real-time analysis of PFAS with SPME-DART-MS and discover the power of our cutting-edge instrumentation and technologies. </p>
<blockquote>
<p><strong>Presenter:</strong> William Fatigante (Applications Scientist, DART-MS at Bruker Applied Mass Spectrometry)</p>
</blockquote>


Bruker Applied Mass Spectrometry - Chromatography-Free Screening of PFAS Enabled Through SPME-DART-MS

Chromatography-Free Screening of PFAS Enabled Through SPME-DART-MS

Screening of PFAS Enabled Through SPME-DART-MS

<p><strong>There is increased concern regarding the authenticity of basmati rice throughout the world. For years, traders have been passing off a lesser quality rice as the world&#39;s finest long-grained, aromatic rice, basmati, in key markets like the US, Canada and the EU.</strong></p>
<p>In this on-demand webinar, we describe a proof of principle method to assess the authenticity of basmati rice using the latest advancements in high resolution GC-MS and informatics technologies. Volatile compounds of interest were extracted from heated dry rice via SPME and headspace. Following a generic GC separation, detection was performed using a SYNAPT G2-Si MS run in HDMSE mode. Collection of a HDMSE dataset offers a high level of specificity owing to the orthogonal nature of the ion mobility separation to the GC separation.</p>
<p>Progenesis QI, the latest OMICS informatics package from Waters, is designed to utilize the 4-dimensional data produced during a SYNAPT G2-Si HDMSE acquisition. Initially, alignment of all injections was performed followed by the unique peak co-detection process resulting in the same number of analyte measurements in every sample and no missing values. Data from all isotopes and adducts of a parent compound were then deconvoluted giving a single robust and accurate quantitative measurement for that parent compound. The peak picking and deconvolution algorithms ensure a high quality compound table where adducts and isotopes are grouped with the parent m/z. Compounds of interest from the rice samples were highlighted using various multivariate statistical techniques such as PCA and identified using elucidation tools and relevant database searches within the software platform.</p>
<p>This workflow has general applicability to many areas of discovery OMICS and food research where biomarkers differentiating between two or multiple groups are required.</p>
<h3><strong>What will I learn?</strong></h3>
<ul>
<li>An experimental workflow to evaluate the authenticity of foodstuffs</li>
<li>A basic workflow for the discovery of volatile biomarkers between multiple groups of samples</li>
<li>The basics of HDMSE data independent acquisition</li>
<li>How Progenesis QI is used to analyze metabolomics data</li>
</ul>
<h3><strong>Who should attend?</strong></h3>
<ul>
<li>Food research scientists</li>
<li>Metabolomics research scientists</li>
<li>Biomarker research scientists</li>
</ul>
<blockquote>
<p><strong>Presenter: Robert Tonge, Ph.D. (Senior Product Manager, OMICS Informatics, Waters Corporation)</strong></p>
</blockquote>
<blockquote>
<p>Dr Robert Tonge is Senior Product Manager for OMICS Informatics at Waters Corporation, Manchester UK. Robert has been at Waters for 4 years in both Product Development and Field Marketing and has approaching 20 years experience in OMICS science. He trained initially in Biochemistry and Toxicology before moving to &#39;Big Pharma&#39; where he worked in Discovery and Translational Research across a wide variety of disease areas from cancer, cardiovascular disease and infection research.</p>
</blockquote>
<blockquote>
<p><strong>Presenter: Gareth Cleland, Ph.D. (Principal Scientist, Food &amp; Environmental Business, Waters Corporation)</strong></p>
</blockquote>
<blockquote>
<p>Dr Gareth Cleland is a Principal Scientist within the Food and Environment Business Operations at Waters Headquarters, USA. Following his Chemistry studies, he started his professional career working as a Development Chemist for a small coatings company in Oxfordshire, UK. He joined Waters Corporation in 2002 and has held various roles within the organization, both UK and US based, over the last 12 years.</p>
</blockquote>


Pixabay/Trung Hieu Dang: Discovery OMICS and Progenesis QI for Food Authenticity Testing

Discovery OMICS and Progenesis QI for Food Authenticity Testing

<p><strong>Food samples that are fatty/oily, dried or highly complex matrices often pose challenges in the analytical process. Therefore, an efficient sample preparation providing a reliable removal or suppression of matrix components is the basis for accurate and reproducible results. In addition, the maintenance demand of the chromatographic systems should be reduced to a minimum.</strong></p>
<p>In this presentation, sample preparation tools based on zirconia-silica adsorbents for the QuEChERS methodology as well as in form of solid phase extraction (SPE) cartridges will be introduced. Their applicability and improved fat and pigment removal will be demonstrated for pesticide analysis in samples like avocado and spices, as well as for polycyclic aromatic hydrocarbons (PAHs) in edible oils. A special QuEChERS mix for green samples (e.g. for spinach) containing zirconia-coated material in combination with a specialized carbon adsorbent ensures sufficient chlorophyll removal while maintaining recovery for planar pesticides.</p>
<p>Furthermore, solid phase microextration (SPME), an easy-to-automate sample preparation technique, using overcoated (OC) adsorbent fibers will be discussed with application examples. These allow efficient adsorptive extraction of semi-volatile compounds from complex matrices like food samples by direct immersion.</p>
<h3><strong>Attend this presentation to learn about:</strong></h3>
<ul>
<li>the use and mechanisms behind zirconia-coated silica adsorbents</li>
<li>choosing a suitable material/tool for sample cleanup</li>
<li>how direct immersion SPME can be used for adsorptive extraction of less volatile compounds from complex food samples, expanding the applicability of SPME</li>
</ul>
<blockquote>
<p><strong>Presenter: Klaus Buckendahl (Analytical Sciences Liaison, Advanced Analytical Europe, Merck KGaA, Darmstadt, Germany)</strong></p>
</blockquote>
<blockquote>
<p>Klaus Buckendahl received a degree in engineering from the FH Münster University of Applied Science in Germany, majoring in instrumental analysis. He started his career in the technical service at Sigma-Aldrich providing support for the Supelco® line of analytical products. Over the last 20+ years, he held various positions within the company including Product Specialist and Technical Marketing Manager for Sample Preparation in Europe, among others. Currently he works as an Analytical Science Liaison at Merck in the analytical chemistry business unit.</p>
</blockquote>


Pixabay/Jill Wellington:  Sample Preparation for Fatty and Complex Food Matrices

LCMS webinars focusing on SPME | LabRulez LCMS