<h5><strong>Tasty beer starts with knowing what’s in your hops. Explore how online SPE makes bitter acid analysis in hops faster and more reliable.</strong></h5><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_326238593f.jpeg" alt="Thermo Fisher Scientific: How Bitter Acid Analysis Helps Brewers Better Control Beer Flavors." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_326238593f.jpeg 245w," sizes="100vw" width="1024" height="512"></p><h3><strong>How can you detect bitter acid profiles quickly, reliably, and more sustainably?</strong></h3><p>For craft brewers and beer lovers alike, a refreshing experience is all about flavor.</p><p>So how can you achieve the desired bitterness in your beer? The answer is not just about the recipe. Finding the right flavor profile starts with the bitter acids present in the starting hops material.</p><div><div><p>Hops (the heart of your favorite beer) are the source of the brew’s distinctive flavor tied to bitterness and aroma.</p><p>At the molecular level, bitterness is driven by <a target="_blank" rel="noopener noreferrer" href="https://www.sciencedirect.com/science/article/pii/S0308814622016338">α- and β-bitter acids</a>, like humulones and lupulones, whose concentrations determine the final sensory profile of the beer (<strong>Figure 1</strong>).</p><p>Accurately characterizing these compounds in each batch allows brewers to unlock the full potential of every variety of hops.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_2_6435757c03.jpeg" alt="Thermo Fisher Scientific: How Bitter Acid Analysis Helps Brewers Better Control Beer Flavors: Figure 1. General chemical structure of hop bitter acids." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_2_6435757c03.jpeg 222w," sizes="100vw" width="700" height="493"></p><p>While conventional analytical methods rely on long, manual sample preparation steps and hazardous solvents, laboratories now strive for greener and more efficient workflows.</p><p>And moving from manual to online sample preparation is one of the easiest ways your lab can reduce waste and — most importantly — improve reliability with automation.</p><h3><strong>Key takeaways</strong></h3><ul><li>Online SPE reduces hands-on work, shortens turnaround time, and supports more sustainable methods by cutting solvent use and eliminating single-use cartridges.</li><li>Automated UHPLC workflows are easier for new users to execute, offering more reproducible quantifications of α- and β-bitter acids in hops.</li><li>Accurate bitter acid profiles help brewers distinguish hop varieties and control flavor with confidence.</li></ul><h3><strong>Comparing offline vs. online solid phase extraction for bitter acid HPLC analysis</strong></h3><p>If you’ve spent long hours in the lab preparing samples for hops analysis, you’re not alone.</p><p>Manual sample preparation often takes the most time in hops analysis, an area where online <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/content/lifetech/global/en/home/industrial/chromatography/chromatography-learning-center/chromatography-consumables/sample-prep.html">solid phase extraction</a> (SPE) can make a real difference. Here’s why.</p><p>Manual SPE has a lot of manual steps. Extraction. Cartridge loading. Washing. Elution. And sometimes solvent exchange or reduction. All before your actual analysis begins. This labor-intensive workflow can take up to an hour and depends strongly on operator skillsets, making reproducibility a challenge for new hires.</p><h3><strong>Online SPE analysis provides key benefits like:</strong></h3><ul><li>Hands-off workflow free of cartridges, manifolds, or vacuum steps.</li><li>Column washing and re-equilibration occur in parallel with separation.</li><li>SPE step is complete in just two minutes.</li><li>Minimizes operator-dependent variability.</li><li>Uses less than 8 mL of solvent.</li></ul><p>Let’s explore what this technique looks like in practice.</p><h3><strong>Online SPE for analyzing α- and β-bitter acids in hops standard solutions.</strong></h3><p>Changing your sample preparation from manual to automated isn’t complicated. With the right tools you can fully integrate online SPE with your UHPLC system (<strong>Figure 2</strong>).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_3_4fb14243b4.jpeg" alt="Thermo Fisher Scientific: How Bitter Acid Analysis Helps Brewers Better Control Beer Flavors: Figure 2. Schematic workflow for the determination of bitter acids in hops. The process involves clean up and instrumental analysis using the Thermo Scientific Vanquish Online SPE UHPLC System." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_3_4fb14243b4.jpeg 245w," sizes="100vw" width="700" height="323"></p><h3><strong>The process for analyzing a hops standard solution is straightforward:</strong></h3><ol><li>First, extract hop samples with ethanol (a greener alternative to toluene or diethyl ether in conventional methods).</li><li>Inject the extract directly into your instrument for analysis. Bitter acids retain<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1970"><strong> on the SPE column</strong></a> while matrix interferences that can comprise quantitation are removed.</li><li>Next, backflush the SPE column to transfer the analytes to the<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/423"><strong> analytical column </strong></a>for separation. While this separation is taking place, the SPE column is washed and re-equilibrated in parallel, keeping the total run time to 15 minutes, with the separation of all six major bitter acids in a single analysis (<strong>Figure 3</strong>).</li></ol><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_4_1e47405e3c.jpeg" alt="Thermo Fisher Scientific: How Bitter Acid Analysis Helps Brewers Better Control Beer Flavors: Figure 3. UV chromatogram of hop bitter acids in standard solution (1-cohumulone, 2-humulone, 3-adhumulone, 4-colupulone, 5-lupulone, 6-adlupulone)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_4_1e47405e3c.jpeg 245w," sizes="100vw" width="700" height="347"></p><h3><strong>Online SPE for analyzing α- and β-bitter acids in real hops samples</strong></h3><p>Analytical labs need methods that are accurate and reliable for brewers to develop distinct and reproducible flavor profiles across batches.</p><p>To assess the applicability of online SPE UHPLC methods for hops analysis, we analyzed bitter acid profiles from four species — Sultana, Barbe Rouge, Azacca, and Sabro.</p><p>The concentration of α-acids dominated all samples, while each hops species exhibited distinct profiles in terms of α-acid and β-acid content, making them suitable for different brewing strategies (<strong>Figure 4</strong>).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_5_3a179217db.jpeg" alt="Thermo Fisher Scientific: How Bitter Acid Analysis Helps Brewers Better Control Beer Flavors: Figure 4. Bitter acid profiles in four different hop species, error bars display SD (n=6). To check method consistency, we measured each hops extract six times. Variation between measurements was low, with relative standard deviation below 3.5 % across all hops species." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_How_Bitter_Acid_Analysis_Helps_Brewers_Better_Control_Beer_Flavors_5_3a179217db.jpeg 245w," sizes="100vw" width="700" height="410"></p><ul><li>For testing labs, this process translates into a workflow that is easy to run, fast, and delivers reliable results without added complexity.</li><li>For craft brewers, reliability means clear, trustworthy insights into hops bitter acid profiles, for better hop selection and more precise control of bitterness and flavor in your beer.</li></ul><h3><strong>From carefully procured samples to tasty sips</strong></h3><p>Efficient UHPLC workflows support faster results, less solvent use, and reliable bitterness data for brewers. And online SPE turns those advantages into practical, day-to-day benefits for brewers and labs alike.</p><ul><li>Less hands-on skills required for lab analysts</li><li>Faster results from labs to brewers</li><li>A more sustainable way to work</li><li>Clear insights into hops flavor</li></ul><p>To learn more about the method and see the full application data, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/cn_004238_hplc_vanquish_online_spe_bitter_acids_hops_cn004238_na_en_587a5d300b.pdf"><strong>check out our application note today</strong></a>.</p><h3><strong>FAQs</strong></h3><div><div><h5><strong>What are the key compounds in hops analyzed by HPLC?</strong></h5><p>Bitter acids, namely α-acids and β-acids, especially the six major bitter acids (humulones and lupulones) that define hop bitterness and are required for quality control and brewing decisions.</p></div><div><h5><strong>What column types are recommended for hop acid separations?</strong></h5><p>Classical C18 Silica columns are ideal for bitter acids separation. UHPLC compatible columns with particle size ≤ 2 µm boost analysis with higher flow rate, thus shorter analysis time and solvent consumption.</p></div><div><h5><strong>What’s the best workflow for hops analysis?</strong></h5><p>A typical workflow for hop analysis consists of three main steps: extraction of the target compounds, clean-up of co-extracted matrix components, and instrumental analysis by HPLC or UHPLC. To keep this workflow efficient and reproducible, you should minimize manual handling and add in automation when possible. Integrating online SPE into your LC instrument allows sample clean-up to run automatically, reducing hands-on time, solvent use, and variability while delivering faster, more reliable results.</p></div></div><blockquote><p><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong><u>LinkedIn:</u></strong></a>&nbsp;#UHPLC #Automation</p></blockquote></div></div>

How Bitter Acid Analysis Helps Brewers Better Control Beer Flavors

<p><strong>In the week of June 29, the following webinars await you in the field of liquid phase and especially HPLC and LC/MS.</strong></p><blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinars"><strong>👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</strong></a></h4><p><strong>👉 Search and filter in the largest global database</strong> with over <strong>5 500 GC, LC, MS and spectroscopy webinars</strong>.</p></blockquote><h5><strong>1. Thermo Fisher Scientific: Insights from an IC specialist: To be suppressed or not suppressed?</strong></h5><ul><li>Tu, 30.6.2026 09:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6310">Registration</a></li></ul><p>Join Thermo Fisher’s Ask the Experts session to learn how suppressor technology impacts ion chromatography performance, sensitivity, reliability, maintenance, and troubleshooting.</p><h5><strong>2. SCIEX: Advancing Proteomics with ZenoTOF: From Single-Cell Analysis to Plasma Biomarker Discovery</strong></h5><ul><li>Tu, 30.6.2026 11:30 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6311">Registration</a></li></ul><p>Discover how ZenoTOF high-resolution mass spectrometry is accelerating single-cell proteomics and plasma biomarker discovery through enhanced sensitivity, throughput, and automation.</p><h5><strong>3. Agilent Technologies: Measuring Diverse Samples with UV/VIS Spectrometers and Integrating Spheres</strong></h5><ul><li>Tu, 30.6.2026 20:30 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6052">Registration</a></li></ul><p>This webinar will discuss diffuse transmission and reflection UV/VIS measurements, including how to perform measurements with Agilent’s Cary 60 UV/VIS Spectrometer.</p><h5><strong>4. Waters Corporation: Informatics series #33 Tips, Tricks and Best Practices</strong></h5><ul><li>Th, 2.7.2026 11:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6315">Registration</a></li></ul><p>This interactive session revisits essential features, shortcuts, and practical techniques in Empower software that can streamline everyday laboratory work and reduce unnecessary effort.</p><h5><strong>5. Waters Corporation: Unlocking Therapeutic Peptide Characterisation (GLP-1RAs) with Cyclic IMS</strong></h5><ul><li>Th, 2.7.2026 15:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6313">Registration</a></li></ul><p>Discover how cyclic ion mobility spectrometry (cyclic IMS) improves characterization of GLP-1 analogues and therapeutic peptides, supporting development, quality control, and regulatory submissions.</p><h5><strong>6. Agilent Technologies: Spectral Flow Cytometry Masterclass - Session 1</strong></h5><ul><li>Fr, 3.7.2026 07:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/6316">Registration</a></li></ul><p>Learn how full-spectrum flow cytometry enables high-dimensional cell analysis. Explore spectral flow technology, experimental design, and applications in immunology, oncology, and vaccine research.</p>

Webinars LabRulezLCMS Week 27/2026

<p><strong>The international standard ISO/IEC 17025 [1] clause 7.7.2 with regards to ensuring the validity of results, requires a laboratory to participate in proficiency testing (PT) and/or to participate in interlaboratory comparisons (ILCs) other than PT. However, no guidance as to what these other ILCs might be, or indeed how they might compare in relation to PT, is provided. This leaflet aims to outline other ILCs available, pointing out some of the limitations as compared to PT.&nbsp;</strong></p><p>There are three major types of ILCs in which a group of laboratories analyses identical portions from a homogeneous, stable test sample, with each type being characterized by its intended purpose [2,3]:</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Interlaboratory_comparisons_other_than_proficiency_testing_2_d9263807fb.jpg" alt="Eurachem: Interlaboratory comparisons other than proficiency testing" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Interlaboratory_comparisons_other_than_proficiency_testing_2_d9263807fb.jpg 245w," sizes="100vw" width="1507" height="607"></p><p>A key point is that PT is an ILC that is designed to specifically evaluate the performance of participants, providing them with an infrastructure to monitor and assess the validity of their results. This is not the key purpose of the two other ILCs, and thus depending on their intended purpose they have a number of limitations that laboratories need to be aware of when using them rather than PT. Only proficiency testing should have been conducted in full compliance to the competency standard ISO/IEC 17043 [4].&nbsp;</p><h4><strong>Evaluation of measurement procedure performance&nbsp;</strong></h4><p>These ILCs, are designed to assess how a particular measurement procedure performs and whether it is fit for its intended purpose. These ILCs are often referred to as a ‘method performance study’ or a ‘collaborative study’ [2]. Some limitations of using such ILCs for monitoring laboratory performance as an alternative to PT are:&nbsp;</p><ul><li>All participants use the same measurement procedure i.e. the measurement procedure that is being validated. Unless the measurement procedure is being routinely used by the participating laboratory such an ILC will not assess the routine performance of the laboratory using their own routine measurement procedure. Nor does it enable them to compare their performance with other laboratories using alternative measurement procedures.&nbsp;</li><li>The measurement procedure is likely to be new, so participants may not have established stable procedures and quality control, so performance may not reflect routine use.&nbsp;</li><li>The report from such an ILC would not provide information on the performance of the participant, if the statistical model used makes the assumption that all laboratories perform with equal variability.</li><li>The design of the study may require the participants to assess multiple samples and/or to undertake multiple replicate analysis on the test materials. This may not be representative of the routine measurements or tests undertaken by the laboratory.&nbsp;</li><li>The conclusion of the ILC might be that the measurement procedure being assessed is not valid.&nbsp;</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Interlaboratory_comparisons_other_than_proficiency_testing_3_a53ecd2f5d.jpg" alt="Eurachem: Interlaboratory comparisons other than proficiency testing" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Interlaboratory_comparisons_other_than_proficiency_testing_3_a53ecd2f5d.jpg 157w," sizes="100vw" width="570" height="566"></p><h4><strong>Characterisation of candidate reference materials&nbsp;</strong></h4><p>These are ILCs that assign a property value to a candidate reference material, usually with a stated measurement uncertainty. These are often referred to as a ‘material certification study’ [2]. Limitations of using such ILCs as an alternative to PT are:&nbsp;</p><ul><li>The analysis of the candidate reference material is likely to require additional care in exercising the routine measurement procedure, such as substantially more replication, and/or may require quite different reporting formats (e.g. all valid replicates instead of a mean result). Thus, such an ILC will not necessarily provide an evaluation of the performance of the laboratory based on the routine use of their measurement procedures.&nbsp;</li><li>The report from such an ILC may include the results from the participating laboratories but would not provide information on the performance of each laboratory.&nbsp;</li><li>Participating laboratories may be required to assess multiple samples and/or to undertake multiple replicate analysis on the candidate reference materials. Thus this may not be representative of the routine measurements or tests undertaken by the laboratory.&nbsp;</li></ul><h4><strong>Other ILCs&nbsp;</strong></h4><p>Some other ILCs, whilst not being conducted in full compliance of the requirements of ISO/IEC 17043, may be designed to evaluate participant performance. These would include small ILCs as defined by EA‑2/21 [5] or split sample ILCs i.e. where a portion of a single sample is sent to two or three laboratories. Whilst these ILCs are specifically designed to evaluate participant performance, they may not provide a comprehensive comparison that a PT might provide. In such cases the laboratory needs to evaluate carefully the competence of the organization managing the ILC and the suitability of the service externally provided (ISO/IEC 17025 clause 6.6).</p>

Interlaboratory comparisons other than proficiency testing

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Thermo Scientific mzCloud Mass Spectral Library

mzCloud is a high-resolution, accurate-mass MSⁿ spectral library that helps identify unknown compounds when no reference standards are available, especially in complex studies.

<div colctrl-id="1-1"><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><h3><strong>Confident identification for unknown small molecules</strong></h3></div></div><div container-id="cq-colctrl-lt8" comp-id="B2"><div><p><strong>Mass spectral libraries and databases may be required to identify unknown compounds when reference standards are not available. This is particularly true for studies in areas such as metabolomics, forensic toxicology, food &amp; beverage, environmental emerging contaminants or extractables &amp; leachables.</strong></p></div></div></div></div><div><p>In these situations, a mass spectral library, particularly a high-resolution and accurate-mass MS<sup>n</sup> fragmentation library, such as the mzCloud mass spectral library, can provide the information required to confidently identify unknown compounds.</p><h3><strong>Key benefits</strong></h3><h5><strong>Confidence for unknown identification</strong></h5><p>Comprehensive curation of all library content with extensive, fully annotated and searchable fragmentation spectra to provide confidence in your results.</p><h5><strong>Know more unknowns&nbsp;&nbsp;&nbsp;&nbsp;</strong></h5><p>Identify unknowns with automated deconvolution and library searching against extensive fragmentation spectra covering a wide chemical space, including small molecule applications.</p><h5><strong>From spectra to structure&nbsp;&nbsp;</strong></h5><p>With solutions to cover infusion or LC-MS, nominal or high-resolution data, you can be sure that your MS<sup>n</sup> spectra will provide you with actionable results, even when there is no spectral library match.</p><h5><strong>Flexibility for research and routine applications</strong></h5><p>Search for free online at <a target="_blank" rel="noopener noreferrer" href="http://www.mzcloud.org/" aria-label="mzCloud.org - open in a new tab" data-uw-rm-ext-link="" uw-rm-external-link-id="http://www.mzcloud.org/$mzcloud.org"><span style="white-space:nowrap;">mzCloud.org</span></a>, or directly access through the Thermo Scientific Compound Discoverer and Mass Frontier software packages. Not online? mzVault provides you with the ability to perform offline spectral library searching.</p><figure class="image"><img style="aspect-ratio:1398/1002;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_ecc79fe9bf.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: mzCloud is easily and freely accessed online. Anyone can search, review, and use its extensive information. Note that the numbers above were correct at time of publication. For the most up to date numbers visit mzCloud.org." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_ecc79fe9bf.jpg 218w," sizes="100vw" width="1398" height="1002"></figure><h3><strong>What is in the mzCloud mass spectral library?</strong></h3><div style="height:auto;" id="whatismzcloud"><div><div><div><div><p>mzCloud is an extensively curated, high-quality mass spectral fragmentation library that contains significant amounts of spectra and metadata for each entry. Each entry also includes exhaustive high-resolution <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/mass-spectral-libraries/mzcloud-mass-spectral-library.html?open=multi-stage-fragmentation#multi-stage-fragmentation">MS/MS and multi-stage MS<sup>n</sup> spectra</a>, which have been acquired at various collision energies and using different fragmentation techniques.</p><p><strong>Each raw mass spectrum</strong> has been filtered to remove noise, recalibrated to ensure absolute mass accuracy, fully annotated and <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/mass-spectral-libraries/mzcloud-mass-spectral-library.html?open=content-curation#content-curation">curated</a> to ensure quality and consistency.</p><p>Finally, the contents of the library are <strong>updated weekly</strong> to provide coverage of a wide chemical space, ensuring relevance to all small-molecule application areas.</p></div><div><figure class="image"><img style="aspect-ratio:740/410;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_2_77a6795676.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: Example of the Mass Frontier software utilizing the contents of mzCloud to identify an unknown compound through a sub-structural search; the experimental fragmentation spectrum (top left) is searched against the mzCloud mass spectral database, with corresponding spectral hits shown in a given spectral tree (top, middle), with supporting spectral information (bottom left) and the identified precursor structure from the matched fragmentation spectra (bottom right), and the library compound structure from which the fragment originated (top right)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_2_77a6795676.jpg 245w," sizes="100vw" width="740" height="410"></figure></div><div><p>Distinguishing among types of databases is important, as the contents and quality of the contents typically differs significantly and may have an impact upon the reliability of the data and the confidence in any results obtained.</p><ul><li><strong>Chemical database</strong>: A collection of chemical information with, at minimum, a name and a formula. It may also include structures, elemental composition, retention time information, and additional biological or chemical metadata.</li><li><strong>Accurate-mass (AM) database</strong>: An AM database contains accurate mass formulas.</li><li><strong>Accurate-mass retention-time (AMRT) database</strong>: An AMRT database contains accurate mass and retention time(s) for specific analytical methods.</li><li><strong>Library</strong>: A library is a database (AM or AMRT) that, in addition to the above, also contains reference mass spectral data, MS/MS, and/or MS<sup>n</sup> data on compounds.</li></ul><h3><strong>Multi-stage fragmentation in the mzCloud mass spectral library</strong></h3><div style="height:auto;" id="multistagefragmentation"><div><div><div><div><figure class="image"><img style="aspect-ratio:740/420;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_3_792a9d9a59.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: A schematic representation of a spectral tree within mzCloud. The MS spectra are acquired for a given compound in multiple polarities (ESI +/-), and for a range of adducts. Each precursor is exhaustively fragmented using different fragmentation techniques (CID, HCD) and at multiple collision energies to produce collections of fragmentation spectra at each fragmentation level (MS2, MS3, MS4 etc.), generating a comprehensive spectral tree of information for each library entry." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_3_792a9d9a59.jpg 245w," sizes="100vw" width="740" height="420"></figure><p>mzCloud is an<strong> all-encompassing mass spectral library </strong>with content based on a wide chemical space (therefore covering all small-molecule application areas), and acquiring high-resolution and accurate-mass data at various collision energies, for multiple adducts, using CID and HCD. Approximately 10–20 collision energies are included for every precursor ion; this multi-stage, multidimensional MS<sup>n</sup> spectral data are arranged into spectral trees, which are both extensive and comprehensive, typically containing many hundreds to thousands of spectra for each compound, with many exceeding MS<sup>4</sup> fragmentation steps.</p><p>The extensive data for each library entry is critical for accurate compound identifications, matching experimentally obtained data to that of the library contents, with fit confidence and data visualization <strong>provided in the</strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong> Compound Discoverer</strong></a><strong> and </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier</strong></a><strong> data analysis software.</strong> Additional tools in Compound Discoverer and Mass Frontier software, including <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1762"><strong>mzLogic</strong></a>, use the extensive fragmentation information to confidently identify unknowns that cannot be identified based upon the spectral library compound entries alone.</p><h3><strong>Content curation in the mzCloud mass spectral library</strong></h3><div style="height:auto;" id="contentcuration"><div><div><div><div><figure class="image"><img style="aspect-ratio:740/342;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_4_c7064c2ca2.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: An example of the mass spectral content curation tool available within the Mass Frontier software. It contains all the functionality used to manually curate the content contained within mzCloud. The power of mzCloud lies in both the extent and high quality of its content, which helps make confident compound identifications." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_4_c7064c2ca2.jpg 245w," sizes="100vw" width="740" height="342"></figure><p>Despite the fact that <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=5&amp;manufacturerItems=3&amp;search=orbitrap"><strong>Thermo Scientific Orbitrap-based mass analyzers</strong></a> routinely deliver sub 3-ppm mass errors, there is a small amount of inaccuracy in any experimental data used to search against a library; these errors would be compounded if the library itself also contained data with mass errors. The compounded errors would mean that any identifications could be harder to make or have lower confidence due to match scores being higher.</p><p>Curating the content within mzCloud guards against error and variability in the reference spectra against which data is compared. <strong>The process of curation involves:</strong></p><ul><li>Averaging multiple, individually acquired spectra</li><li>The removal of mass spectral noise</li><li>Recalibration of the mass spectra based upon the predicted formulas for the fragment ion elemental compositions, based upon the known elemental composition and structure of the precursor ion</li><li>Annotation of all fragment ions with the fragment structure</li><li>Addition of large amounts of metadata, including the source of the data and all original raw data files</li></ul><p>This curation process is performed <strong>for every spectra</strong> - every collision energy, every fragmentation type, every MS<sup>n</sup> level and for each precursor ion. As such, the spectral data in mzCloud is of <strong>exceedingly high quality </strong>and offers significant advantages over crowd-sourced libraries due to the high levels of control.</p><figure class="image"><img style="aspect-ratio:740/350;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_5_0c3fdc4c6c.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: A recalibrated fragmentation spectrum showing no error on the highlighted peak at m/z 213.05462, along with all of the annotation that is provided for each spectra, at each collision energy, for each fragmentation type at each MSn level." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_5_0c3fdc4c6c.jpg 245w," sizes="100vw" width="740" height="350"></figure><div><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><h3><strong>How can I use the mzCloud mass spectral library?</strong></h3><p>Accelerate your small molecule unknown identification studies with <strong>mzCloud</strong>, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1762"><strong>mzLogic</strong></a>, and the other data analysis and mass spectral prediction tools available in<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer</strong></a> software and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier</strong></a><strong> </strong>software.</p><p><img style="aspect-ratio:860/261;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_7_a8cefb0028.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: Connectivity of mzCloud and mzVault to Mass Frontier." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_7_a8cefb0028.jpg 245w," sizes="100vw" width="860" height="261"></p><p>The content within mzCloud is accessible through Compound Discoverer and Mass Frontier software packages, provided you have an internet connection. No internet? No problem – <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1760"><strong>mzVault</strong></a>, provides you with the MS and MS/MS content of mzCloud in an offline format.</p><div style="height:auto;" id="accessmzcloud"><div><div><div><div colctrl-id="3-1"><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><p><img style="aspect-ratio:860/242;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_6_ae3c0a28e1.jpg" alt="Thermo Scientific mzCloud Mass Spectral Library: Connectivity of mzCloud and mzVault to Compound Discoverer." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Cloud_Mass_Spectral_Library_6_ae3c0a28e1.jpg 245w," sizes="100vw" width="860" height="242"></p><p>Due to security concerns or local firewalls, not everyone can connect processing PCs to the internet. With that in mind, the contents of mzCloud are combined into an offline version twice a year. The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1760"><strong>mzVault</strong></a><strong> </strong>software application helps you access this information. In addition to accessing the offline version of mzCloud, the mzVault application can store and search your high-quality custom in-house (offline) MS/MS spectral libraries.</p></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

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