Christmas are time of the year to celebrate and reflect on the year gone by, and to catch up with friends or family (or both). What better way to do it, than over your favourite drink (alcoholic or not). Coming from Scotland, my go-to festive tipple has always been Whisky (yes, that’s the way we spell it).&nbsp;A drink with such popularity, complexity and let’s be honest – some high price tags! Walk through any airport and marvel at the choice on offer and of course some eye watering prices. It’s a revered spirit with a history as rich as its flavor, has always been synonymous with tradition, craftsmanship, and quality. However, the increasing demand for premium whisky has led to a surge in adulteration practices, posing significant challenges for consumers and producers alike.&nbsp;In this blog, we delve into the intricacies of whisky adulteration and explore how cutting-edge technology, specifically the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/472">Thermo Scientific Orbitrap Exploris GC 240 mass spectrometer</a>, is revolutionizing the fight against counterfeit whisky and ensuring your Christmas cheer is genuine.<figure class="image"><img style="aspect-ratio:1024/512;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_The_Spirit_of_Christmas_Ensuring_the_Quality_and_Authenticity_of_Whisky_3_33aa2173ac.jpg" alt="Thermo Fisher Scientific: The Spirit of Christmas - Ensuring the Quality and Authenticity of Whisky" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_The_Spirit_of_Christmas_Ensuring_the_Quality_and_Authenticity_of_Whisky_3_33aa2173ac.jpg 245w," sizes="100vw" width="1024" height="512"></figure><h3 id="h-understanding-whisky-adulteration" data-uw-rm-heading="level" role="heading" aria-level="2">Understanding whisky adulteration</h3>Whisky adulteration can take several forms, each compromising the integrity of the spirit.<ol><li>Artificial Whisky Creation: This involves mixing various chemicals to mimic the flavor and aroma of genuine whisky. The absence of safety controls over the quality and concentration of these chemicals raises health concerns.</li><li>&nbsp;Bottles may be falsely labelled with more expensive brands or incorrect maturation periods. This type of adulteration often involves adding artificial colours or using heat to accelerate the aging process, giving the appearance of a well-aged whisky without the time investment.</li></ol>For the consumer its hard, or even impossible, to distinguish between a budget blended whisky and a genuinely aged single malt whisky. Furthermore, how could you tell if a whisky had been aged for 10 years or 25 years (apart from the higher price). You can see the economic motivation for the whisky fraudster.<h3 id="h-the-role-of-advanced-technology">The role of advanced technology</h3>To combat these sophisticated adulteration techniques, a robust and precise analytical approach is essential. The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/472">Orbitrap Exploris GC 240</a>, combined with <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/order/catalog/product/36SP03M5">headspace solid-phase microextraction (SPME Arrow)</a> via the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/422">Thermo Scientific TriPlus RSH SMART Autosampler</a>, offers a powerful solution for the comprehensive characterization of whisky.<h3 id="h-workflow-for-finding-the-differences">Workflow for finding the differences</h3>The workflow shown in figure 1 for differential analysis of whisky using the Orbitrap Exploris GC 240 mass spectrometer is straightforward yet highly effective:<ol><li>Sample Preparation: Whisky samples (100 µl) are aliquoted directly into vials and mixed with water (900 µl). After heating, SPME Arrow was used to sample from the vial headspace, which allows for efficient extraction of volatile compounds.</li><li>Chemical Profiling: The samples are analyzed in EI full scan at 120,000 mass resolving power (FWHM m/z 200) using the Orbitrap Exploris GC 240. This provides comprehensive high-resolution and accurate mass data that enables the detection of subtle differences in the chemical profiles of different whisky samples.</li><li>Data Analysis: The data is processed using <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/multi-omics-data-analysis/compound-discoverer-software.html">Thermo Scientific Compound Discoverer software</a>, which incorporates a high-resolution accurate mass flavor and fragrance library. This facilitates the identification of compounds and comparison between samples.</li></ol><figure class="image"><img style="aspect-ratio:602/257;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_The_Spirit_of_Christmas_Ensuring_the_Quality_and_Authenticity_of_Whisky_2_dbdc69f6e0.jpg" alt="Thermo Fisher Scientific: Figure 1. Workflow from left to right showing how from data acquisition in full scan we move from peak detection, to identifying unique components in a sample, to finally making a compound identification." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_The_Spirit_of_Christmas_Ensuring_the_Quality_and_Authenticity_of_Whisky_2_dbdc69f6e0.jpg 245w," sizes="100vw" width="602" height="257"></figure><h3 id="h-case-study-identifying-adulteration">Case study: identifying adulteration</h3>In the study reported in application note 003094: “Non-targeted analysis of whisky using SPME Arrow and Orbitrap Exploris GC 240 mass spectrometer”, the differential analysis of whisky samples revealed significant insights (figure 2). The principal component analysis plot for whiskies of different age statement shows clear chemical differences between the samples. We can dive deeper into the data to see what compounds drive that difference. For instance, comparing sample 2 and sample 3 the results highlighted compounds unique to sample 2, such as higher levels of 2,3 – methyl-1-butanol and Furfural. These compounds are typically associated with Scotch malt whisky and indicate a longer and different maturation process, suggesting that sample 2 is a genuine aged whisky compared to sample 3.<figure class="image"><img style="aspect-ratio:602/350;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_The_Spirit_of_Christmas_Ensuring_the_Quality_and_Authenticity_of_Whisky_9d095fe6dc.jpg" alt="Thermo Fisher Scientific: Figure 2. Principal component analysis loading plot of whisky samples based on identified chemical profile from Compound Discoverer software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_The_Spirit_of_Christmas_Ensuring_the_Quality_and_Authenticity_of_Whisky_9d095fe6dc.jpg 245w," sizes="100vw" width="602" height="350"></figure><h3 id="h-ensuring-quality-and-authenticity">Ensuring quality and authenticity</h3>As the whisky market continues to grow, the importance of ensuring quality and authenticity cannot be overstated. Advanced analytical technologies like the Orbitrap GC-MS provide a powerful tool in the fight against whisky adulteration. By leveraging these technologies, producers can uphold the tradition and integrity of whisky, ensuring that every bottle delivers the genuine experience that consumers expect and deserve.Whether you are a whisky enthusiast or a producer, understanding and utilizing these advanced technologies is key to preserving the heritage and quality of this beloved spirit.So cheers, or as we say in Scotland “Slàinte Mhath” to authenticity and innovation in the world of whisky!<blockquote><section><h4>Dominic Roberts</h4><div itemprop="description">Dominic Roberts has been closely involved with the Thermo Scientific GC Orbitrap MS since its launch in 2015. He started at Thermo Fisher Scientific as a Senior Applications Specialist for the product and is currently the GC Orbitrap MS Product Marketing Manager. Dominic is an experienced analytical chemist and mass spectrometrist with more than 20 years of experience using state-of-the-art analytical systems. He has worked in both a regulatory and industrial environment with GC–MS and LC–MS systems to investigate a variety of chemicals in food, biological, and environmental samples.</div></section></blockquote>

The Spirit of Christmas: Ensuring the Quality and Authenticity of Whisky

Ionic liquid coating for stir bar sorptive extraction and its application for extraction and nontargeted screening analysis via TD-GC–Orbitrap-HRMS of pollutants in river water

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.<h5>Handout for whole series</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>Part 4: Data Processing for NIST MSMS Search using Thermo Freestyle Software (NIST Search Type Demonstration)</h3><h4>Equipment &amp; Software</h4><ul><li>Thermo Orbitrap MSMS</li><li>Thermo Freestyle Software</li><li>NIST 2023 Tandem Library</li></ul><h4>Streamlining Data Processing for Mass Spectrometry</h4>Mass spectrometry is a powerful tool for compound identification, but its efficiency depends largely on how data is processed and analyzed. By utilizing Thermo Freestyle Software in combination with NIST MSMS Search, researchers can enhance the accuracy and speed of their spectral identifications.<h4>NIST MSMS Search v3.0 – Simplified and Enhanced</h4>The NIST MSMS Search version 3.0 introduces an improved interface, making search settings more intuitive. This version allows for:<ul><li>Spectrum import flexibility – Multiple ways to import and process spectra</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Typical_Settings_for_NIST_MS_Search_3_0_Tandem_Mode_dc120f16ec.jpg" alt="James Little: Typical Settings for NIST MS Search 3.0 (Tandem Mode)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Typical_Settings_for_NIST_MS_Search_3_0_Tandem_Mode_dc120f16ec.jpg 245w," sizes="100vw" width="1574" height="664"><ul><li>Various search modes<ul><li>Identity MS/MS: searches spectra restricting by the precursor ion and its specified m/z</li><li>Identity/High Resolution: No Precursor, just compares the overall fit of unknown spectra to reference spectra</li><li>Similarity/Hybrid MS/MS - very useful if a related compound is present in the reference libraries, but the actual compound is not present</li></ul></li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Library_Search_Options_for_NIST_MS_Search_3_0_Tandem_Mode_bb8ca30d1e.jpg" alt="James Little: Library Search Options for NIST MS Search 3.0 (Tandem Mode)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Library_Search_Options_for_NIST_MS_Search_3_0_Tandem_Mode_bb8ca30d1e.jpg 245w," sizes="100vw" width="1569" height="786"><ul><li>Advanced filtering options – Remove low-intensity ions and electronic noise</li><li>Customizable settings – Users can save configurations for future searches</li></ul><h4>Configuring Search Settings for Optimal Performance</h4>To get the most accurate results, users should:<ul><li>Select the appropriate MSMS libraries – NIST 2023 includes essential databases.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Select_the_appropriate_MSMS_libraries_42e991834a.jpg" alt="James Little: Select the appropriate MSMS libraries" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Select_the_appropriate_MSMS_libraries_42e991834a.jpg 199w," sizes="100vw" width="1036" height="814"><ul><li>Adjust precursor m/z tolerance – Ensure compatibility with your mass spectrometer.</li><li>Use the “Best Matching” option – Simplifies results by filtering only the best spectrum using the CAS Number as a filter</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Other_Settings_for_NIST_MS_Search_3_0_Tandem_Mode_3b222cdcf4.jpg" alt="James Little: Other Settings for NIST MS Search 3.0 (Tandem Mode)" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Other_Settings_for_NIST_MS_Search_3_0_Tandem_Mode_3b222cdcf4.jpg 245w," sizes="100vw" width="1575" height="869"><ul><li>Save search configurations – Avoid resetting parameters for each new session.</li></ul>⚠️ Important! Save your settings for future searches using the Save Configuration option, and restore them when needed to maintain consistency in your analyses.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/James_Little_Important_Save_Your_Settings_for_Future_Sessions_f614f0a27e.jpg" alt="James Little: Important! Save Your Settings for Future Sessions." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_James_Little_Important_Save_Your_Settings_for_Future_Sessions_f614f0a27e.jpg 245w," sizes="100vw" width="1072" height="632"><h4>Conclusion</h4>Utilizing NIST MSMS Search v3.0 within Thermo Freestyle Software allows for a faster, more accurate, and customizable approach to compound identification. By selecting the appropriate search type and optimizing settings, researchers can enhance the reliability of their mass spectrometry workflows.

Data Processing Using Thermo Freestyle Software with NIST MSMS Search for Compound Identifications (NIST Search Type Demonstration)

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