<p><strong>When every peptide bond matters, fragmentation is where discovery begins. The </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1958"><strong>Thermo Scientific Orbitrap Excedion Pro mass spectrometer</strong></a><strong> brings EASY-ETD and HCD together on a single, ultra-high-performance Orbitrap platform—delivering clarity across proteomics, biopharma, and structural biology.</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Fragment_Smarter_See_Deeper_How_the_Orbitrap_Excedion_Pro_Unlocks_EASY_ETD_and_HCD_Fragmentation_79614cedcf.jpg" alt="Thermo Fisher Scientific: Fragment Smarter, See Deeper: How the Orbitrap Excedion Pro Unlocks EASY-ETD and HCD Fragmentation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Fragment_Smarter_See_Deeper_How_the_Orbitrap_Excedion_Pro_Unlocks_EASY_ETD_and_HCD_Fragmentation_79614cedcf.jpg 245w," sizes="100vw" width="1024" height="512"></p><h3><strong>Two fragmentation technologies, one hybrid advantage</strong></h3><h4><strong>EASY-ETD — gentle by design, powerful by nature</strong></h4><p>EASY-ETD transfers electrons to peptide/protein ions, breaking the backbone while <strong>preserving labile PTMs and fragile linkages</strong>, generating <strong>c- and z-ions</strong> ideal for confident site localization.<br><strong>Especially valuable for:</strong> phosphorylation, glycosylation, deamidation, <strong>isomer discrimination</strong> (Asp/IsoAsp; Leu/IsoLeu), and <strong>ADC linker–payload integrity</strong>.</p><h5><strong>Example — isomer discrimination with diagnostic ions</strong></h5><p>In a UHPLC-HRAM ddMS² peptide-mapping experiment on <strong>NISTmAb</strong>, <strong>EThcD</strong> (EASY-ETD + supplemental HCD) produced the ETD-diagnostic <strong>c+57</strong> and <strong>z–57</strong> ions and <strong>unambiguously identified isoAsp</strong> in a <strong>23-aa, 3+</strong> deamidated peptide present at <strong>0.18%</strong>, with <strong>&lt;8 ppm</strong> mass error for both signatures (<strong>Figure 1</strong>). This shows how electron-based fragmentation retains the information needed to resolve subtle isomerization that collision-only methods can miss.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Fragment_Smarter_See_Deeper_How_the_Orbitrap_Excedion_Pro_Unlocks_EASY_ETD_and_HCD_Fragmentation_2_9750198ab6.jpg" alt="Thermo Fisher Scientific: Fragment Smarter, See Deeper: How the Orbitrap Excedion Pro Unlocks EASY-ETD and HCD Fragmentation: Figure 1: EASY-ETD/EThcD reveals isoAsp with signature ions." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Fragment_Smarter_See_Deeper_How_the_Orbitrap_Excedion_Pro_Unlocks_EASY_ETD_and_HCD_Fragmentation_2_9750198ab6.jpg 245w," sizes="100vw" width="1024" height="550"></p><p>EThcD full-MS² spectrum from a NISTmAb tryptic peptide-mapping run. Zoom-in panels highlight <strong>z6–57</strong> and <strong>c17+57</strong> confirming <strong>isoAsp</strong> at 0.18% with <strong>&lt;8 ppm</strong> error.</p><h4><strong>HCD — High-Energy Confidence for every workflow</strong></h4><p><strong>HCD</strong> generates rich <strong>b- and y-ion</strong> spectra for robust sequencing and quantitative reproducibility. With the Excedion Pro’s <strong>ultra-high-field Orbitrap</strong> (MS² up to <strong>70 Hz</strong>) and—on the <strong>BioPharma edition</strong>—an <strong>extended mass range to m/z 12,000</strong>, HCD supports <strong>full sequence coverage</strong>, consistent <strong>DIA/DDA</strong> quantitation, and confident identification of oxidation, deamidation, and truncation variants. Together, EASY-ETD and HCD provide <strong>orthogonal fragmentation</strong>—comprehensive coverage and high-confidence confirmation in one analysis.</p><h3><strong>Why combine EASY-ETD and HCD?</strong></h3><ul><li><strong>PTM localization:</strong> EASY-ETD preserves fragile sites; HCD confirms sequence context.</li><li><strong>ADC characterization:</strong> EASY-ETD keeps linker–payload intact; HCD supports quant and variant checks.</li><li><strong>Isomer detection:</strong> EASY-ETD resolves Asp/IsoAsp; HCD adds complementary evidence.</li><li><strong>Quant proteomics:</strong> EASY-ETD maintains structural integrity; HCD delivers reproducible intensity.</li><li><strong>Throughput:</strong> Electron-driven fragmentation + fast collision MS² (<strong>up to 70 Hz</strong>).</li></ul><h3><strong>Applications that push the limits</strong></h3><h4><strong>Biopharma Characterization</strong></h4><ul><li>Map <strong>DARs</strong> and conjugation sites in <strong>ADCs</strong> with confidence</li><li>Detect <strong>low-level PTMs</strong> impacting efficacy</li><li>Combine <strong>native intact MS</strong> and <strong>EThcD mapping</strong> for complete characterization</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Fisher_Scientific_Fragment_Smarter_See_Deeper_How_the_Orbitrap_Excedion_Pro_Unlocks_EASY_ETD_and_HCD_Fragmentation_3_04122d5bda.jpg" alt="Thermo Fisher Scientific: Fragment Smarter, See Deeper: How the Orbitrap Excedion Pro Unlocks EASY-ETD and HCD Fragmentation: Figure 2. EThcD maps ADC conjugation without cleaving the payload." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Fisher_Scientific_Fragment_Smarter_See_Deeper_How_the_Orbitrap_Excedion_Pro_Unlocks_EASY_ETD_and_HCD_Fragmentation_3_04122d5bda.jpg 245w," sizes="100vw" width="1024" height="372"></p><p>EThcD MS² spectrum of <strong>ADYEK(188-MCC-DM1)HK</strong> (light chain, z=3). Colored arrows mark <strong>c</strong> and <strong>z</strong> fragments used to localize the conjugation site at <strong>K188</strong>; complementary <strong>y/c</strong> ions provide sequence context. Data acquired on the <strong>Orbitrap Excedion Pro BioPharma</strong> platform.</p><h4><strong>Advanced proteomics</strong></h4><ul><li>Expand <strong>sequence coverage</strong> in complex proteomes with complementary ion types</li><li>Support <strong>Hybrid-DIA</strong> for accurate quantitation with fewer false positives</li><li>Profile <strong>labile PTMs</strong> that collision-only methods may miss</li></ul><h4><strong>Structural biology &amp; HDX-MS</strong></h4><ul><li>Preserve <strong>H/D labeling</strong> and delicate interactions</li><li>Enable <strong>low-flow DIA-HDX</strong> with high sensitivity and throughput</li></ul><h3><strong>Hardware that makes it possible</strong></h3><ul><li><strong>OptaMax Plus Ion Source</strong> — enhanced spray stability and ease of use</li><li><strong>Advanced Quadrupole Technology (AQT)</strong> — ultra-selective precursor isolation</li><li><strong>Ion-Routing Multipole (IRM)</strong> — <strong>HCD, ETD, and EThcD</strong> in a single module</li><li><strong>Electrodynamic Ion Funnel (EDIF)</strong> — optimized transmission for labile compounds</li><li><strong>Ultra-high-field Orbitrap analyzer</strong> — high mass accuracy and throughput; <strong>BioPharma edition</strong> supports <strong>m/z 12,000</strong></li></ul><h3><strong>Answering the “How” behind advanced fragmentation</strong></h3><ul><li><strong>How does EASY-ETD improve peptide analysis vs standard ETD?</strong><br>Optimized ion routing with optional supplemental activation (<strong>EThcD</strong>) yields efficient electron transfer and improved sequence coverage—especially for labile or larger peptides.<br>&nbsp;</li><li><strong>Can HCD and EASY-ETD be used in one workflow?</strong><br>Yes—<strong>EThcD</strong> provides complementary <strong>c/z</strong> and <strong>b/y</strong> information in a single MS² event, ideal for PTM localization and conjugation analysis.<br>&nbsp;</li><li><strong>What’s the benefit for biopharma labs?</strong><br><strong>More insight per sample.</strong> EASY-ETD localizes modifications or conjugation sites while HCD supports robust quantitation—accelerating analytical development and QC.</li></ul><h3><strong>From complexity to confidence</strong></h3><p>The <strong>Orbitrap Excedion Pro</strong> lets scientists choose the right fragmentation energy for every molecule—uncovering fine-structure detail without sacrificing throughput. From intact ADCs to complex proteomes, <strong>EASY-ETD + HCD</strong> deliver the most complete view of molecular structure available on a hybrid Orbitrap platform.</p><p>Learn more about <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1958"><strong>Orbitrap Excedion Pro Mass Spectrometers</strong></a></p><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><strong>&nbsp;</strong>#OrbitrapExcedionPro #Orbitrap #MassSpectrometry</p></blockquote>

Fragment Smarter, See Deeper: How the Orbitrap Excedion Pro Unlocks EASY-ETD and HCD Fragmentation

<p><strong>A quick reminder that an important ISC2026 deadline is just around the corner - now is the time to act! Register and complete your payment on time to secure the best rate. Authors of oral presentations are kindly requested to complete their payment to ensure their contributions are included in the program.</strong></p><blockquote><ul><li><strong>Early-bird registration &amp; payment deadline:</strong> May 15, 2026</li><li><strong>Payment deadline for authors of oral presentations: </strong>May 15, 2026</li></ul></blockquote><h3><strong>REGISTRATION</strong></h3><blockquote><p class="cke-user_style-important"><strong>👉</strong><a target="_blank" rel="noopener noreferrer" href="https://www.czech-in.org/cmPortalV15/Account/Login?ReturnUrl=%2FcmPortalV15%2FPortal%2FISC26%2Fnormal"><strong>Register NOW and do not miss the deadline</strong></a></p></blockquote><h4><strong>REGISTRATION FEES in EUR including VAT&nbsp;</strong></h4><h5><strong>Early-Bird Registration (until 15 May 2026)</strong></h5><ul><li><strong>Industry: </strong>850</li><li><strong>Academic, Government: </strong>650</li><li><strong>Student*:</strong> 290</li><li><strong>Student* + 3 short courses: </strong>390</li><li><strong>Short Courses**: </strong>190</li><li><strong>Accompanying Persons: </strong>190</li><li><strong>Gala Dinner:</strong> 100</li></ul><h5><strong>Late Registration (until 25 August 2026)</strong></h5><ul><li><strong>Industry: </strong>1,000</li><li><strong>Academic, Government: </strong>780</li><li><strong>Student*:</strong> 340</li><li><strong>Student* + 3 short courses: </strong>-</li><li><strong>Short Courses**: </strong>230</li><li><strong>Accompanying Persons: </strong>190</li><li><strong>Gala Dinner:</strong> 100</li></ul><h5><strong>Onsite Registration (from 26 August 2026)</strong></h5><ul><li><strong>Industry: </strong>1,150</li><li><strong>Academic, Government: </strong>890</li><li><strong>Student*:</strong> 390</li><li><strong>Student* + 3 short courses: </strong>-</li><li><strong>Short Courses**: </strong>270</li><li><strong>Accompanying Persons: </strong>190</li><li><strong>Gala Dinner:</strong> 100</li></ul><p><i><strong>*</strong>The student fee applies only to full-time students. This does not include individuals who are employed and pursuing a PhD or other degree part-time. Participants registering under this category are required to upload a valid proof of full time student status (e.g., confirmation from the university or a student ID) directly in the registration form.</i></p><p><i><strong>**</strong>The price covers up to 3 short courses for a single flat rate.</i></p><p><i>All the above fees are in EUR and include a local VAT of 21 %.</i></p><h5><strong>FULL REGISTRATION FEES INCLUDE:&nbsp;</strong></h5><ul><li>Access to oral and poster sessions&nbsp;</li><li>Access to the exhibition hall&nbsp;</li><li>Welcome Reception on Sunday, 6 September 2026&nbsp;</li><li>Scheduled lunches and coffee breaks as per the programme&nbsp;</li><li>Electronic Book of Abstracts&nbsp;</li><li>Prague public transportation pass&nbsp;</li></ul><h5><strong>ACCOMPANYING PERSON FEES INCLUDE:&nbsp;</strong></h5><ul><li>Access to the exhibition hall&nbsp;</li><li>Welcome Reception on Sunday, 6 September 2026&nbsp;</li><li>Scheduled lunches and coffee breaks as per the programme&nbsp;</li></ul><p><i>The accompanying persons do not have access to the scientific programme.&nbsp;</i></p><h4><strong>Short Courses - New Addition</strong></h4><p>Our short course program continues to grow! In addition to the existing courses, we’ve added a new course on <strong>LC-MS data analysis using mzmine</strong>, offering even more hands-on learning opportunities.</p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://www.isc2026.org/short-courses/"><strong>Explore all available courses on the website.</strong></a></p></blockquote><h4><strong>Exhibition &amp; Sponsorship Opportunities</strong></h4><p>The ISC 2026 exhibition is filling up, but a few final spots are still available for companies interested in showcasing their products and connecting with the community.</p><h4><strong>Stay Updated</strong></h4><p>The ISC 2026 website is regularly updated with the latest information on the program, speakers, and symposium activities - make sure to check it out.</p><p>Don’t miss these key deadlines - we’re looking forward to seeing you at ISC 2026 in Prague!</p><p>Best regards,</p><p>The ISC 2026 Organizing Committee</p>

ISC 2026 Early-Bird Registration & Payment Deadline

<p><strong>We are pleased to announce the following awards that will be presented at RIVA 2026.</strong></p><h4><strong>MARCEL GOLAY AWARD</strong></h4><p>The <strong>Marcel Golay award</strong> was instituted in honor of Marcel Jules Eduard Golay, the inventor of capillary columns.</p><p>Dr. Golay, one of the <strong>pioneers of gas chromatography</strong>, introduced the theory of dispersion in open tubular columns (capillary columns) and demonstrated their efficacy at the second International Symposium on Gas Chromatography in 1958. Dr. Golay joined PerkinElmer in 1962 as a senior scientist, and invented the Golay infrared sensor, which at the time was the most sensitive infrared sensor available.</p><p>Golay’s invention helped establish PerkinElmer as a major source of infrared technology. He also extended the theory of preparative columns and examined the properties of various chromatography sampling systems. The open tubular gas chromatography column is the most popular analytical gas chromatography column in use today. Dr. Golay worked as was a senior scientist at PerkinElmer up until his death in 1989. The Marcel Golay award is presented to a scientist in recognition of a lifetime of achievement in capillary chromatography.</p><p><strong>Carlo Bicchi</strong> is Full Professor at the Faculty of Pharmacy of the University of Turin since 1990. His research focuses on the development of advanced analytical technologies for the study of biologically active specialized metabolites in plant matrices, including essential oils, terpenoids, phenolic compounds, and alkaloids, as well as on aroma profiling and fingerprinting of major industrial food crops such as coffee, cocoa, hazelnuts, olive oil, and tea. His work encompasses all aspects of sample preparation, advanced chromatographic techniques, and chemometric methods for profiling and fingerprinting. Prof. Bicchi has actively promoted the development of analytical sciences through international collaboration, mentoring, and participation in scientific boards, conferences, and editorial activities.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Carlo_Bicchi_a0672a9dbb.jpg" alt="ISCC &amp; GCxGC Symposium: Carlo Bicchi" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Carlo_Bicchi_a0672a9dbb.jpg 156w," sizes="100vw" width="285" height="285"></p><h4><strong>GIORGIO NOTA AWARD</strong></h4><p>The <strong>Giorgio Nota Award</strong> was instituted in honor of Giorgio Nota, who first introduced open tubular LC.</p><p>The Giorgio Nota award is presented to a scientist in recognition of a lifetime of achievement in capillary liquid chromatography.</p><p>The <strong>Giorgio Nota Award 2026 is sponsored by </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/325"><strong>Waters</strong></a>.</p><p><strong>Fernando Mauro Lanças</strong> is a full Professor at the Institute of Chemistry of the University of São Paulo at São Carlos, Brazil, where he &nbsp;founded and currently coordinates the Chromatography Laboratory. His commitment to promoting and disseminating the culture of chromatography in Latin America, as founder of the Latin American Congress of Chromatography (COLACRO), the Brazilian Symposium on Chromatography (SIMCRO), and the International Institute of Chromatography (IIC), has made it possible to build a lasting bridge between Latin America and the rest of the world, fostering scientific collaboration, advancing research excellence, and strengthening the global chromatographic community. His primary research interest is currently focused on the complete miniaturization and automation of sustainable sample preparation – chromatography – mass spectrometry techniques and the practical implementation of the Unified Chromatography concept.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Fernando_Mauro_Lancas_e1e0ff9e6a.jpg" alt="ISCC &amp; GCxGC Symposium: Fernando Mauro Lanças" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Fernando_Mauro_Lancas_e1e0ff9e6a.jpg 156w," sizes="100vw" width="285" height="285"></p><h4><strong>GC×GC LIFETIME ACHIEVEMENT AWARD</strong></h4><p>The award honors an experienced GC×GC scientist who has made significant contributions to the field.</p><p>The Scientific Achievement Award &nbsp;was instituted in 2011 and recognizes GC×GC scientists who have 15 or more years of continuous contributions in the field.</p><p>The <strong>2026 GC×GC Lifetime Achievement Award</strong> is sponsored by <strong>SepSolve Analytical, Markes International and LECO</strong>.</p><p><strong>Prof. James Harynuk</strong> is currently a Full Professor at the University of Alberta, Canada. His research focuses on developing advanced analytical tools to tackle challenges such as complex samples, faster analysis times, and lower detection limits. He specializes in multidimensional gas-phase separations, including GC×GC, heart-cut GC (GC-GC), and advanced data handling tools. Applications of his work span health research, metabolite profiling, forensic science, petrochemicals, and environmental science.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Prof_James_Harynuk_c40ab9f6cc.jpg" alt="ISCC &amp; GCxGC Symposium: Prof. James Harynuk" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Prof_James_Harynuk_c40ab9f6cc.jpg 156w," sizes="100vw" width="285" height="285"></p><p><strong>Christopher Reddy</strong> is senior scientist at the Department of Marine Chemistry and Geochemistry at the Woods Hole Oceanographic Institution in Woods Hole, Massachusetts. Reddy received his B.S. degree in chemistry from Rhode Island College and his Ph.D. in chemical oceanography from the Graduate School of Oceanography at the University of Rhode Island. His research focuses on the environmental fate of organic pollutants in the ocean, often using advanced analytical techniques such as GC×GC and compound-specific isotope analysis. Drawing on lessons from past pollution, he works to design safer, more environmentally friendly materials.&nbsp;<br><br><strong>Robert K. Nelson</strong> is an organic geochemist invece di research specialist in the Department of Marine Chemistry &amp; Geochemistry at the Woods Hole Oceanographic Institution in Woods Hole, Massachusetts. He earned a B.A. in biology from Central Connecticut State University and he later expanded his scientific training through additional coursework in organic chemistry at the University of Massachusetts Dartmouth and in physical chemistry at Northeastern University, strengthening his expertise in chemistry as applied to environmental sciences. With an extensive career in organic geochemistry and environmental analysis, Nelson is widely recognized for his contributions to the study of petroleum hydrocarbons and anthropogenic contaminants in the marine environment.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Christopher_Reddy_Robert_K_Nelson_d676d3a17d.jpg" alt="ISCC &amp; GCxGC Symposium: Christopher Reddy, Robert K. Nelson" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Christopher_Reddy_Robert_K_Nelson_d676d3a17d.jpg 234w," sizes="100vw" width="768" height="512"></p><h4><strong>JOHN PHILLIPS AWARD</strong></h4><p>Comprehensive two-dimensional gas chromatograpy, or GC×GC, was invented by the late <strong>Professor John Bruce Phillips </strong>of Southern Illinois University at Carbondale and his then graduate student, Dr. Zaiyou Liu. The Phillips Prize will be awarded every other year to individuals who have made outstanding contributions to the field of GC×GC analysis. The Phillips Award first given in 2004 recognizes individuals who have typically worked in the GC×GC field for less than 10 years but have demonstrated good leadership through their scientific peer-reviewed work.</p><p>The <strong>2026 John Phillips Award sponsored by LECO</strong> consists of a cash prize and a scroll with the winner’s name.</p><p><strong>Dr. Meriem Gaida </strong>obtained Ph.D. in Analytical Chemistry from the University of Liège (Belgium) in August 2023, specializing in separation science with expertise in GC×GC-ToFMS. Her research focused on advanced analytical strategies for complex chemical profiling and data interpretation, and she further expanded her expertise as a visiting researcher at the University of Washington (USA). After completing her doctorate, she joined SepSolve Analytical Ltd. (UK) as an Applications Specialist, where she developed and optimized customized GC×GC-ToFMS solutions for industrial and academic clients, providing technical support, method development, and training. In September 2024, she moved to LUZI AG (Switzerland), where she currently serves as Product Safety Science Manager, overseeing regulatory compliance, safety assessments of fragrance ingredients, and product safety documentation in line with European regulations.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Dr_Meriem_Gaida_fa7cd655a2.jpg" alt="ISCC &amp; GCxGC Symposium: Dr. Meriem Gaida" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Dr_Meriem_Gaida_fa7cd655a2.jpg 156w," sizes="100vw" width="400" height="400"><br><br><strong>Petr Vozka </strong>is an Associate Professor of Chemistry and Biochemistry at California State University, Los Angeles, where he directs the Complex Chemical Composition Analysis Laboratory (C3AL). He earned a B.S. in Chemistry and Chemical Technologies, and an M.S. in Chemistry and Technology of Fuels and Environment from the University of Chemistry and Technology, Prague, followed by a Ph.D. from Purdue University focused on analytical chemistry of liquid transportation fuels. His research group develops and applies advanced separation and detection strategies, especially comprehensive two-dimensional gas chromatography (GC×GC) coupled with mass spectrometry, to resolve and quantify highly complex mixtures that challenge conventional methods. Application areas include alternative and sustainable fuels, microplastics and related environmental matrices, and forensic analyses such as chemical imaging of fingerprints.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Petr_Vozka_952f1c6248.jpg" alt="ISCC &amp; GCxGC Symposium: Petr Vozka" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Petr_Vozka_952f1c6248.jpg 186w," sizes="100vw" width="768" height="644"></p><h4><strong>Fritz Pregl Medal of the Austrian Society of Analytical Chemistry awarded to Prof. Christian Huber</strong></h4><p>The <strong>Fritz Pregl award of the Austrian Society of Analytical Chemistry (ASAC)</strong> was established in 1955. Since then, it is awarded at irregular intervals primarily at national and international scientific events and symposia.</p><p>The medal’s namesake, Friedrich Michael Raimund PREGL, received the Nobel Prize in Chemistry in 1923 for his groundbreaking work in the field of microchemical methods, which are closely linked to microanalytical applications. Fritz Pregl is the doyen of Austrian analysts. In his honor, the ASAC established the Pregl Medal, which is awarded to individuals who have made significant and outstanding contributions in the field of analytical chemistry, particularly organic trace analysis.</p><p><strong>Prof. Christian Huber</strong> is currently professor of chemistry for biosciences at the Paris Lodron University in Salzburg, Austria. After finishing his masters and Ph.D. at the university of Innsbruck he continued as an assistant professor at this university.</p><p>In 1996 Prof. Huber spent several months researching at Yale university in the group of Prof. Csaba Horvath. A year later he was appointed Associate Professor in Innsbruck. From 2002 he held the position of Professor of Analytical Chemistry at the Department of Chemistry, Division of Instrumental Analysis and Bioanalysis, Saarland University, Saarbrücken, Germany. From there he moved to Salzburg in 2008. Prof. Huber is a worldwide known researcher with a strong focus on separation sciences in particular for the analysis of large bio-molecules. According to Google Scholar his work has been cited more than 13500 times with an h-index of 63. In recognition of his contributions to HPLC and HPLC-MS, Prof. Huber will receive the Pregl Award Medal from the Austrian Society of Analytical Chemistry.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Prof_Christian_Huber_31e539d0d9.jpg" alt="ISCC &amp; GCxGC Symposium: Prof. Christian Huber" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Prof_Christian_Huber_31e539d0d9.jpg 156w," sizes="100vw" width="285" height="285"></p>

Awards at the 44th International Symposium on Capillary Chromatography and 21st GCxGC Symposium

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The International Symposium on Chromatography (ISC) represents the oldest conference series focussing on separation science. ISC symposia have been organised since 1956 in each even year. ISC is internationally recognised as one of the premier meeting series for discussion of all modes of chromatography and separation science with a broad coverage of techniques and applications.

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Thermo Scientific™ LipidSearch™ software provides accurate identification of lipids and automatically integrates complex data into a concise report.

<h3><strong>The promise of lipidomics</strong></h3><p><strong>Lipidomics is a new field of study crucial for understanding cellular physiology and pathology. The application of lipidomic profiling to disease phenotype analysis is a rapidly growing aspect of translational medical research. Identification of unique lipid biomarkers has the potential to distinguish healthy individuals from individuals at risk for disease, detect diseases earlier, and facilitate development of personalized treatments.</strong></p><p>Liquid chromatography combined with mass spectrometry (LC/MS) is a widely adopted technique for lipidomics analyses. Relative and absolute quantitation, and identification, of lipids from biological samples requires sophisticated software with an extensive, comprehensive database.<strong> Thermo Scientific™ LipidSearch™ software provides accurate identification of lipids and automatically integrates complex data into a concise report. With its easy-to-use web-based interface, it dramatically reduces data analysis time.</strong></p><figure class="image"><img style="aspect-ratio:915/494;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Lipid_Search_Software_2_73b7d0a9e2.jpg" alt="Thermo Scientific™ LipidSearch™ Software: Easy-to-use web browser interface for automated and reliable identification." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Lipid_Search_Software_2_73b7d0a9e2.jpg 245w," sizes="100vw" width="915" height="494"></figure><h3><strong>Automated identification and relative quantitation with LipidSearch software</strong></h3><p>LipidSearch software, developed jointly by Professor Ryo Taguchi and MKI, (Tokyo, Japan), is a powerful new tool for<strong> automatic identification and relative quantification of cellular lipid molecular species from large amounts of mass spectrometric data obtained in nano-infusion or LC-MS experiments. </strong>Using the industry-leading, high-resolution, accurate-mass <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=5&amp;manufacturerItems=3&amp;search=orbitrap"><strong>Thermo Scientific Orbitrap™ technology</strong></a> with exclusive<strong> LipidSearch software</strong>, the most accurate and confident lipid profiles and identifications can be achieved more quickly than ever before.</p><ul><li><strong>Compatible with</strong> data acquired from Thermo Scientific™ triple quadrupole, ion trap, and Orbitrap mass spectrometers</li><li><strong>Largest lipid database</strong> containing <strong>&gt;1.5 million</strong> lipid ions and their predicted fragment ions</li><li><strong>Identification algorithms</strong> for product ion, precursor ion and neutral loss scans</li><li><strong>Alignment of lipid data</strong> obtained from multiple<strong> LC-MS and MS<sup>n</sup> experiments</strong></li><li><strong>Relative quantitation </strong>of identified lipid precursors in either LC-MS or infusion experiments</li></ul><p>The database contains <strong>defined structures and includes more than 1.5 million lipid ions and their predicted fragment ions. </strong>Fragmentation patterns are calculated and improved by using expert knowledge based on experimental results. Lipid adduct ions and MS<sup>n</sup> fingerprints are also included. Data are stored in XML files and are easily customized.</p><figure class="image"><img style="aspect-ratio:990/497;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Lipid_Search_Software_3_91f1458663.jpg" alt="Thermo Scientific™ LipidSearch™ Software: Lipid fragment ions related to lipid headgroup, fatty acids, and backbone." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Lipid_Search_Software_3_91f1458663.jpg 245w," sizes="100vw" width="990" height="497"></figure><h3><strong>LipidSearch software provides an easy-to-use, automated workflow</strong></h3><p><strong>From peak detection to relative quantitaiton and identification, LipidSearch software provides an easy-to-use, automated workflow.</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Lipid_Search_Software_4_2043f3d667.jpg" alt="Thermo Scientific™ LipidSearch™ Software: LipidSearch software provides an easy-to-use, automated workflow." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Lipid_Search_Software_4_2043f3d667.jpg 245w," sizes="100vw" width="1122" height="530"></p><h4><strong>Step 1 Data Analysis Module — Peak Detection</strong></h4><ul><li><strong>Raw data file reading</strong></li><li><strong>Smart peak detection</strong></li></ul><p>The peak detection engine implemented in<strong> LipidSearch software </strong>can handle<strong> different MS experiments and platforms. </strong>The combination of unique peak detection algorithms, tailored for each experiment and instrument type, and mass spectral processing functions enables accurate peak detection.</p><p><strong>LipidSearch software provides two different identification algorithms as well as scoring algorithms:</strong></p><ul><li><strong>A group-specific algorithm</strong> identifies lipids based on the polar head groups or fatty acids using a combination of precursor ion scanning and neutral loss scans from lipids mixtures.</li><li><strong>The comprehensive ID algorithm</strong> is used for product ion scans and can discriminate each lipid by matching the predicted fragmentation pattern stored in the database.</li><li>LipidSearch software also provides a <strong>set of scoring algorithms</strong> to filter out lower probability results</li></ul><h4><strong>Step 2 Identification Module — Lipid Identification</strong></h4><ul><li><strong>Group-specific ID (targeted)</strong></li><li><strong>Comprehensive ID (untargeted)</strong></li><li><strong>Scoring algorithms</strong></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Lipid_Search_Software_5_0abd534dd5.jpg" alt="Thermo Scientific™ LipidSearch™ Software: PG 17:0/17:0 Search Results." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Lipid_Search_Software_5_0abd534dd5.jpg 245w," sizes="100vw" width="1003" height="456"></p><h4><strong>Step 3 Quantitation Module — Alignment and Quantitation</strong></h4><ul><li><strong>XIC peak integration</strong></li><li><strong>Retention time alignment</strong></li><li><strong>Relative quantitation</strong></li><li><strong>Statistical analysis</strong></li></ul><p>Prior to quantitation, lipid results from each sample are aligned within a retention time window. Identified lipids are quantified by detecting their precursor ions from full-scan MS and integrating extracted ion chromatograms.</p><p>Accurate peak areas are computed by denoising and smoothing the peak profiles prior to separating any partially overlapped peaks. Comparative analysis is then carried out between the multiple sample and control groups using <strong>t-test statistics.</strong> The mean peak area result for each group is displayed in a “box and whisker” plot.</p><figure class="image"><img style="aspect-ratio:1129/909;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Lipid_Search_Software_6_196073034c.jpg" alt="Thermo Scientific™ LipidSearch™ Software: Alignment results for CoQ7, [M+NH4]+." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Lipid_Search_Software_6_196073034c.jpg 194w," sizes="100vw" width="1129" height="909"></figure><p>Using the industry-leading, high-resolution, accurate-mass <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=5&amp;manufacturerItems=3&amp;search=orbitrap"><strong>Thermo Scientific™ Orbitrap™ technology</strong></a><strong> </strong>with exclusive<strong> LipidSearch software</strong>, achieve the most accurate and confident lipid profiles and identifications more quickly than ever before. For targeted quantitation, LipidSearch software also supports the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=5&amp;manufacturerItems=3&amp;search=tsq"><strong>Thermo Scientific TSQ triple quadrupole MS systems</strong></a><strong>. </strong>For both lipidomics workflows, LipidSearch software <strong>automatically integrates complex data into a combined report to dramatically reduce data analysis.</strong></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Lipid_Search_Software_7_f6a5102f0a.jpg" alt="Thermo Scientific™ LipidSearch™ Software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Lipid_Search_Software_7_f6a5102f0a.jpg 245w," sizes="100vw" width="924" height="570"></p><h5><strong>Minimum/Recommended PC Requirements</strong></h5><ul><li><strong>OS: </strong>Microsoft® Windows® 7 Professional (x64) or Windows 8 (x64); English language<br><strong>CPU: </strong>Quad - or multi-core CPU, 2 GHz or higher<br><strong>Memory:</strong> 8 GB RAM or higher<br><strong>HDD: </strong>50 GB free space for LipidSearch software; 500 GB hard drive<br>SSD (optional): 50 GB free space for LipidSearch software; 256 GB solid-state drive</li></ul>

Thermo Scientific™ ProSightPD Software

Perform comprehensive analysis of top-down proteomics data with Thermo Scientific™ ProSightPD™ software.

<div container-id="cq-colctrl-lt8" comp-id="B1"><div><h3><strong>Confident proteoform identification and characterization</strong></h3></div></div><div container-id="cq-colctrl-lt8" comp-id="B2"><div><p><strong>Uncover and confidently characterize proteoforms within complex matrices, including proteoforms containing truncations, alternative splices, and post-translationally modified proteins.</strong>&nbsp;</p><p>Extensive searches make use of <strong>various fragmentation methodologies (e.g., ETD, HCD, UVPD)</strong>, allowing you to make full use of the high-quality <strong>MS/MS data</strong> obtained when searching against the<strong> full biological complexity present in UniProt. </strong>With<strong> Thermo Scientific ProSightPD software, </strong>see what is really there and make the most of your data.</p><div><h3><strong>Key benefits</strong></h3><h5><strong>Sophisticated tools at your fingertips</strong></h5><p><strong>Utilize several search modes</strong> for identifying intact and truncated proteins. ProSightPD software offers the ability to search entire raw files or quickly select specific MS<sup>2</sup> scans for further searching. Information in UniProt enables the identification of modified or processed proteins.</p><h5><strong>Remove the guesswork from database management</strong></h5><p><strong>Import result files </strong>from<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1782"><strong> Proteome Discoverer</strong></a><strong> software</strong> or entire proteomes via UniProt formatted XML and FASTA files with Database Manager. Fully customize imported databases using thr<strong> ProSight Annotator GUI </strong>to characterize PTMs, disulfide bonds, mutations and truncations.</p><h5><strong>Intuitive user interface</strong></h5><p><strong>Analyze large datasets</strong> with many data files using <strong>ProSightPD nodes for </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1782"><strong>Proteome Discoverer</strong></a><strong> software. </strong>Create multi-step searches and utilize built in results interpretation tools.</p><h3><strong>Search Types</strong></h3><div><p><strong>Different database search modes</strong> allow you to optimize data interrogation based upon your experimental needs. Searches are driven through the use of a node-based system allowing flexibility of experimental design.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Pro_Sight_PD_Software_8a96430534.jpeg" alt="Thermo Scientific™ ProSightPD Software: ProSightPD Database Searching." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Pro_Sight_PD_Software_8a96430534.jpeg 245w," sizes="100vw" width="960" height="540"></p><div><p>Further information relating to the two search modes, Absolute Mass Search and Biomarker Search.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Pro_Sight_PD_Software_2_01f6c31076.jpeg" alt="Thermo Scientific™ ProSightPD Software: Complementary Search Types: Digging Deeper in Complex Samples." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Pro_Sight_PD_Software_2_01f6c31076.jpeg 245w," sizes="100vw" width="960" height="540"></p><h3><strong>Database Management</strong></h3><div><p><strong>Confident proteoform identification </strong>is realized through the use of XML-formatted databases, ensuring that nothing is missed.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Pro_Sight_PD_Software_3_db19f0cee9.jpeg" alt="Thermo Scientific™ ProSightPD Software: Database Manager: Add remove isoforms and PTMs." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Pro_Sight_PD_Software_3_db19f0cee9.jpeg 245w," sizes="100vw" width="960" height="540"></p><div><p><strong>Improvements to data visualization</strong> ensure that you can better interact with and interpret your data, minimizing the time taken to deliver actionable results.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Pro_Sight_PD_Software_4_575aa9dff5.jpeg" alt="Thermo Scientific™ ProSightPD Software: LFQ Visualizations." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Pro_Sight_PD_Software_4_575aa9dff5.jpeg 245w," sizes="100vw" width="960" height="540"></p><h3><strong>ProSightPD nodes</strong></h3><p><strong>Top-Down Workflows:</strong> ProSightPD&nbsp;includes templates to easily build the most commonly used-top down data analysis workflows.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Pro_Sight_PD_Software_5_4f28a7434d.jpg" alt="Thermo Scientific™ ProSightPD Software: ProSightPD 2.0: Tailored Workflows for All Types of Data." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Pro_Sight_PD_Software_5_4f28a7434d.jpg 245w," sizes="100vw" width="740" height="400"></p></div></div></div></div></div></div></div>

Thermo Scientific™ Mass Frontier™ Spectral Interpretation Software

Transform your mass spectral data into knowledge quickly and easily using Thermo Scientific™ Mass Frontier™ spectral interpretation software. 

<p><strong>Transform your mass spectral data into knowledge quickly and easily using Thermo Scientific™ Mass Frontier™ spectral interpretation software. Take the challenge out of small molecule structural elucidation for metabolism, metabolomics, forensics, natural products, impurities, and degradants studies.</strong></p><p><strong>High-quality, curated experimental spectral and fragmentation libraries</strong> simplify the deconvolution, evaluation, interpretation and management of infusion, and LC, nominal mass, or high resolution mass spectral data. Streamline building and curating your library and sharing it with your colleagues and collaborators. <strong>Mass Frontier software complements Thermo Scientific™ </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer™</strong></a><strong> software</strong> for routine-based small molecule discovery and identification.</p><h3><strong>See what's really there</strong></h3><ul><li>Deconvolute your nominal mass or high resolution LC-MS<sup>n</sup> or infusion data.</li><li>Capture all of your data, no matter how complex, with simple interrogation of all components.</li></ul><h3><strong>Know more unknowns</strong></h3><ul><li><strong>Transform </strong>your small molecule unknown data into actionable knowledge.</li><li><strong>Search </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764"><strong>mzCloud™</strong></a><strong> mass spectral library</strong>, the world's most comprehensive and structurally diverse fully curated mass spectral database.</li><li><strong>Maximize the utility of your MS<sup>n</sup> data</strong> for the confident identification of unknown with spectral tree searching.</li><li><strong>Enhance your confidence</strong> in proposed unknown candidate structures by using <strong>Thermo Scientific™ </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1762"><strong>mzLogic™</strong></a><strong> algorithm</strong>, based on similarity searching to millions of fragment annotated spectra.</li></ul><figure class="image"><img style="aspect-ratio:740/405;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Mass_Frontier_Spectral_Interpretation_Software_3_167df5dc63.jpg" alt="Thermo Scientific™ Mass Frontier™ Spectral Interpretation Software: mzCloud mass spectral library." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Mass_Frontier_Spectral_Interpretation_Software_3_167df5dc63.jpg 245w," sizes="100vw" width="740" height="405"></figure><h3><strong>Go from spectra to structure</strong></h3><ul><li>The HighChem Fragmentation Library™ includes <strong>&gt;54,000 fragmentation schemes, ∼ 220,000 individual reactions, and 256,000 chemical structures</strong>, all from peer-reviewed literature.</li><li>Spectral trees are fully annotated with fragmentation structures.</li><li><strong>FISh (fragment ion search) detection</strong> enables detection of structurally related compounds, indicating the site of transformations for drug metabolites.</li></ul><figure class="image"><img style="aspect-ratio:740/350;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Mass_Frontier_Spectral_Interpretation_Software_2_37f024ef32.jpg" alt="Thermo Scientific™ Mass Frontier™ Spectral Interpretation Software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Mass_Frontier_Spectral_Interpretation_Software_2_37f024ef32.jpg 245w," sizes="100vw" width="740" height="350"></figure><h3><strong>Build your pathways</strong></h3><ul><li>Interactively search more than <strong>370 curated</strong> <strong>biochemical pathways</strong> with<strong> Thermo Scientific™ Metabolika™</strong> pathway mapping.</li><li>Create and understand fragmentation pathways and mechanisms using advanced fragmentation scheme knowledge base drawn from more than 99% of published fragmentation pathways.</li></ul><figure class="image"><img style="aspect-ratio:740/410;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Mass_Frontier_Spectral_Interpretation_Software_4_7d1b4f8671.jpg" alt="Thermo Scientific™ Mass Frontier™ Spectral Interpretation Software: An example of an included Metabolika biological pathway, which can be fully edited and added to." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Mass_Frontier_Spectral_Interpretation_Software_4_7d1b4f8671.jpg 245w," sizes="100vw" width="740" height="410"></figure><h3><strong>Store, share and utilize your knowledge</strong></h3><ul><li><strong>Translate your data into actionable knowledge:</strong> create, curate and store your own spectral libraries and pathways.</li><li><strong>Ensure the highest quality proprietary libraries</strong> with full curation and mass recalibration tools.</li></ul><figure class="image"><img style="aspect-ratio:740/345;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Mass_Frontier_Spectral_Interpretation_Software_5_e89924a0b7.jpg" alt="Thermo Scientific™ Mass Frontier™ Spectral Interpretation Software: The new curator module automates spectral tree curation, fragment annotation and mass recalibration for your proprietary compounds to build a high quality curated local MSn library." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Mass_Frontier_Spectral_Interpretation_Software_5_e89924a0b7.jpg 245w," sizes="100vw" width="740" height="345"></figure>

Thermo Scientific Xcalibur Software

Confidently control, acquire, and interrogate data from a range of Thermo Scientific LC-MS systems and related instruments using Thermo Scientific Xcalibur software.

<div container-id="cq-colctrl-lt8" comp-id="B1"><div><h3><strong>Acquire high-quality data, regardless of your mass spectrometry platform</strong></h3></div></div><div container-id="cq-colctrl-lt8" comp-id="B2"><div><p><strong>Confidently control, acquire, and interrogate data from a range of Thermo Scientific LC-MS systems and related instruments using Thermo Scientific Xcalibur software.</strong></p><p>With simple method set-up, data acquisition, in-depth data interrogation and reporting tools as well as seamless integration to a range of additional Thermo Scientific application-specific software and cloud-based tools, Xcalibur software serves as the powerful, yet easy-to-use platform for your LC-MS analyses.</p><div><h3><strong>Key benefits of Xcalibur data acquisition software</strong></h3><h5><strong>Comprehensive toolset and landing page for all your installed applications</strong></h5><p>With a homepage that conveniently hosts all your installed applications and provides easy access to instrument control, method development, data acquisition, and reviewing, Xcalibur software makes it quick and easy to navigate through your workflows.</p><h5><strong>Ad-hoc data reviewing and quantitative capabilities</strong></h5><p>When you need to interrogate your data—from elemental compositions, plotting chromatograms, spectral views, performing library searches and much more—or perform basic quantitation, the <strong>FreeStyle and Quan Browser applications included with the Xcalibur software</strong> allow you to gain insights into your data.</p><h5><strong>Integration with cloud-based tools for productivity</strong></h5><p>The landing page for the Xcalibur software not only serves as the configurable portal to your applications, you can also receive application update information, ensuring that you have the latest version of software. Additionally, cloud-based applications allow you to remotely monitor your systems and drive productivity.</p><h3><strong>About Xcalibur data acquisition software</strong></h3><div><p>The <strong>customizable landing page (or Roadmap View) </strong>enables easy access to all your installed applications, from those included with Xcalibur software to your application-specific software packages.</p><p>Not only can you receive notification when there is a new version of any installed application, you can also access the <a target="_blank" rel="noopener noreferrer" href="https://thermo.flexnetoperations.com/control/thmo/login" aria-label="XApp Store - open in a new tab" data-uw-rm-ext-link="" uw-rm-external-link-id="https://thermo.flexnetoperations.com/control/thmo/login$xappstore"><strong>XApp Store</strong></a> for more information on the latest applications and try many of them for free for 60 days.</p><p>A host of<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764"><strong> cloud-based applications </strong></a>are available from the Roadmap View, including <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/lc-ms-data-acquisition-software/xcalibur-data-acquisition-interpretation-software.html?open=almanac#almanac"><strong>Almanac</strong></a>, which allows for web- or smartphone-based monitoring of your MS.</p><figure class="image"><img style="aspect-ratio:740/400;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_35361ffe4b.jpg" alt="Thermo Scientific™ Xcalibur™ Software: The customizable landing page (or Roadmap View)." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_35361ffe4b.jpg 245w," sizes="100vw" width="740" height="400"></figure><div><p>Regardless of the experimental design, it should be easy to set-up your mass spectrometer to acquire high-quality data. <strong>The Method Editor allows you to quickly and simply create acquisition methods</strong> that control the necessary parameters and drive your acquisition requirements.</p><p>For the <strong>latest generation of mass spectrometers,</strong> there are numerous <strong>pre-configured method templates </strong>arranged by application area. These methods allow users of any experience level to acquire data relevant to their questions. Alternatively, the templates can be used as a starting point to facilitate rapid method development. Each method covers all instrument parameters as well as those for data acquisition, reducing complexity of set up.</p><figure class="image"><img style="aspect-ratio:740/410;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_2_baa5610a5d.jpg" alt="Thermo Scientific™ Xcalibur™ Software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_2_baa5610a5d.jpg 245w," sizes="100vw" width="740" height="410"></figure><div><p>Modern visualization tools allow you to rapidly answer questions as you qualitatively interrogate your data.</p><p>The <strong>FreeStyle application,</strong> <strong>provided with the Xcalibur software</strong>, allows you to interact with your data from simple chromatographic detection and integration to spectral library searching, spectral deconvolution or diagnostic plots.</p><figure class="image"><img style="aspect-ratio:740/400;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_3_221d41f756.jpg" alt="Thermo Scientific™ Xcalibur™ Software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_3_221d41f756.jpg 245w," sizes="100vw" width="740" height="400"></figure><div><p><strong>For rapid quantitation of a small number of targets, </strong><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/lc-ms-data-acquisition-software/xcalibur-data-acquisition-interpretation-software.html?open=quan#quan"><strong>Quan Browser</strong></a><strong>, included with the Xcalibur software, </strong>allows you to quickly identify component peaks, determine integration criteria, and visualize calibration curves, integrations, and results.</p><p><strong>Xcalibur software allows you to interactively edit </strong>processing parameters, report data and rapidly access your quantitative information while processing your quantitation sequences.</p><figure class="image"><img style="aspect-ratio:740/410;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_4_40201472f4.jpg" alt="Thermo Scientific™ Xcalibur™ Software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_4_40201472f4.jpg 245w," sizes="100vw" width="740" height="410"></figure><h3><strong>FreeStyle data review application for Xcalibur software</strong></h3><div colctrl-id="2-1"><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><p><strong>For the qualitative analysis of any mass spectral data (.raw or .sld) in a highly visual environment, FreeStyle allows you to display chromatograms and spectra, detect and integrate chromatographic peaks, search mass spectral libraries, simulate mass spectra, subtract background spectra, apply scan filters, annotate plots with text and graphics, create and save layouts, and view the status of various instrument parameters during data acquisition.</strong></p></div></div></div></div><figure class="image"><img style="aspect-ratio:800/195;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_5_6a0f093b2f.jpg" alt="Thermo Scientific™ Xcalibur™ Software: FreeStyle data review application for Xcalibur software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_5_6a0f093b2f.jpg 245w," sizes="100vw" width="800" height="195"></figure><div><p>With a familiar interface, the tools needed to access the information stored in your data are readily accessible. <strong>HRAM</strong> data intelligence means that <strong>data is displayed according to the mass accuracy of the MS system used to acquire it.</strong></p><p><strong>When it comes to visualizing your data, </strong>make use of unlimited plots, quick creation of plots from spectra, spectral annotation with structures, text and graphics, trending/diagnostic plots for status parameters, and scan header entries; float/dock/hide multiple windows and split across monitors to really get the most out of your data.</p><figure class="image"><img style="aspect-ratio:740/400;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_6_e6a704b2dc.jpg" alt="Thermo Scientific™ Xcalibur™ Software: FreeStyle data review application for Xcalibur software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_6_e6a704b2dc.jpg 245w," sizes="100vw" width="740" height="400"></figure><p><strong>Create and customize highly visual map views of complex datasets</strong>, with simple modification of any plots and data views. Then use those views to generate your own visual reports, enhancing your insights.</p><figure class="image"><img style="aspect-ratio:740/420;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_7_1ac807c5fa.jpg" alt="Thermo Scientific™ Xcalibur™ Software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_7_1ac807c5fa.jpg 245w," sizes="100vw" width="740" height="420"></figure><p><strong>High-resolution protein mass spectral data </strong>can be deconvoluted using <strong>the Xtract deconvolution algorithm</strong>, contained in the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1837"><strong>Thermo Scientific BioPharma Finder</strong></a><strong> software</strong> to obtain the intact mass and a single, deconvoluted mass spectrum for the protein components within the charge state envelope.</p><figure class="image"><img style="aspect-ratio:740/420;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_8_c6820a5e8c.jpg" alt="Thermo Scientific™ Xcalibur™ Software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_8_c6820a5e8c.jpg 245w," sizes="100vw" width="740" height="420"></figure><div><p>Discovering what is in your data doesn’t need to be challenging. The ability to search the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764"><strong>mzCloud</strong></a><strong> mass spectral library,</strong> <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1760"><strong>mzVault</strong></a>,<strong> or NIST </strong>with a single-click means that compound identification from MS and MS<sup>2</sup> data is quick and easy. You can also export spectral data to the NIST application.</p><p>Elemental compositions can be calculated using MS and MS<sup>2</sup> data, with isotopic simulations for added confidence.</p></div><div><h3><strong>Quan Browser application for Xcalibur software</strong></h3><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><p><strong>When you require a quick answer, the Quan Browser, included in the Xcalibur software, allows you to determine the concentration of analytes within your sample set when there is a small number of targets.</strong></p><figure class="image"><img style="aspect-ratio:800/195;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_9_781c806926.jpg" alt="Thermo Scientific™ Xcalibur™ Software: Quan Browser application for Xcalibur software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_9_781c806926.jpg 245w," sizes="100vw" width="800" height="195"></figure><p>You can <strong>review or rework </strong>your component peak identifications and integration criteria, calibration curves for your quantitation standards, your standards, QC samples, blanks and unknowns with interactive editing of processing parameters.</p><figure class="image"><img style="aspect-ratio:740/385;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Xcalibur_Software_10_55b04eedae.jpg" alt="Thermo Scientific™ Xcalibur™ Software: Quan Browser application for Xcalibur software." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Xcalibur_Software_10_55b04eedae.jpg 245w," sizes="100vw" width="740" height="385"></figure><p><strong>The Quan Browser, included in the Xcalibur software,</strong> incorporates a results view where you can observe the data used to create calibration curves and peak integrations. Quantitation sequences, including bracketed sequences, can be processed, and any processing parameters interactively edited with the results are dynamically updated.</p><p>For <strong>larger quantitative studies</strong> we recommend either<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/77"><strong>Thermo Scientific TraceFinder software</strong></a><strong> </strong>for high-throughput analyses, or <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Thermo Scientific Chromeleon Chromatography Data System (CDS) software</strong></a> for regulated studies, such as regulated bioanalysis, which require tools for compliance.</p></div></div></div></div></div></div></div></div></div></div></div></div>

Thermo Scientific Compound Discoverer software

Compound Discoverer software addresses small molecule identification needs and workflows including untargeted metabolomics, drug metabolism, impurity, E&L, environmental, food & beverage, and forensic research.

Thermo Scientific mzVault offline advanced mass spectral database

mzVault provides you the capabilities to access and search mzCloud’s MS2-level spectral data off-line, or to store your own spectral library information.

<p><strong>Your data has inherent value, as it is the knowledge that you acquire. mzVault provides you the capabilities to access and search mzCloud’s MS<sup>2</sup>-level spectral data off-line, or to store your own spectral library information. Spectral information, and your knowledge, can be automatically sent from </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer</strong></a><strong> into a new, or existing library which can then be searched using Compound Discoverer or</strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong> Mass Frontier.</strong></a></p><div><p>When you need to curate proprietary libraries and ensure the highest quality data, <strong>Mass Frontier</strong> provides you with the same tools used to curate <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764"><strong>mzCloud</strong></a>, meaning that <strong>you can ensure your spectral data has been filtered, recalibrated, averaged and fully structurally annotated, ready to share your knowledge within your organization.</strong></p></div><div><h3><strong>Key benefits</strong></h3><h5><strong>Know more unknowns off-line</strong></h5><p><strong>Sometimes it isn’t possible to be online and access </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764"><strong>mzCloud</strong></a><strong>.</strong> mzVault contains all MS<sup>2</sup>-level spectral data contained within mzCloud to allow for confident unknown identifications.</p><h5><strong>Create and share your knowledge&nbsp;&nbsp;&nbsp;&nbsp;</strong></h5><p><strong>Create, store and search your own in-house spectral libraries. </strong>Once you have identified unknowns through mzLogic, or you have your proprietary compounds, make sure that this valuable information can be leveraged.</p><h5><strong>Have I seen this unknown before?&nbsp;&nbsp;&nbsp;&nbsp;</strong></h5><p><strong>Even with extensive online structural databases, and mzLogic to propose a structure or sub-structure, there can be occasions where it remains an unknown.</strong> Store this information and re-use to see if you have previously observed any unknowns.</p><h5><strong>Curate your high-quality data</strong></h5><p><strong>When it is important to curate your valuable data</strong>, the <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.html?open=curator">Curator</a> tool from Mass Frontier allows you to use the same tools used to populate <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764"><strong>mzCloud</strong></a>, ensuring the creation of your own high-quality mzVault proprietary libraries.</p></div>

Thermo Scientific Metabolika module for easy pathway analysis

Create, edit and search reaction pathways using the new Metabolika module to take your knowledge to the next level. 

<div style="height:auto;" id="metabolika"><div><div><div><div colctrl-id="7-1"><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><p><strong>Create, edit and search reaction pathways using the new Metabolika module to take your knowledge to the next level. With publication-quality graphical functionality to create and edit reaction pathways within</strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong> Thermo Scientific Compound Discoverer 3.0</strong></a><strong> or greater, and </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Thermo Scientific Mass Frontier Software 8.0</strong></a><strong> or greater, and more than 370 curated and annotated biochemical pathways for a range of organisms, it is easier than ever to share your pathway knowledge.</strong></p><p>The Metabolika Module is also utilized within substructure searching, fragmentation prediction and for <strong>mzLogic</strong>, further increasing the chances of unknown compound identification.</p></div></div></div></div><div><p>When used within the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer software</strong></a>, this module can take your data visualization to a new level with interactive statistical data overlay, including metabolic flux analysis data.</p><div><h3><strong>Key benefits</strong></h3><h5><strong>Create, edit and store reaction pathways&nbsp;&nbsp;&nbsp;&nbsp;</strong></h5><p>From the included &gt;370 metabolic pathways, through to your own reaction pathways, easily curate and edit your knowledge for future use within both the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier</strong></a> software.</p><h5><strong>Access knowledge of &gt;370 metabolic pathways&nbsp;&nbsp;&nbsp;&nbsp;</strong></h5><p>The combined knowledge of the included pathways isn’t just restricted to Metabolika, the information is also fully utilized for substructure searching as well as with<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1762"> <strong>mzLogic</strong></a><strong>.</strong></p><h5><strong>Map pathways to your data, as well as visualize your statistical information</strong></h5><p>Pathways can be easily mapped to your detected compounds within the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer software</strong></a>, with highly visual and interactive representation. Additionally, your statistical information from flux analyses can be displayed within Metabolika pathways for easy data visualization.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Metabolika_module_for_easy_pathway_analysis_781f11c926.jpg" alt="Thermo Scientific Metabolika module for easy pathway analysis: An example of Metabolika pathways analysis tool with flux analysis data included, showing qualitative flux analysis of exchange rates from a stable isotope labeling experiment." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Metabolika_module_for_easy_pathway_analysis_781f11c926.jpg 245w," sizes="100vw" width="960" height="500"></p></div></div></div></div></div></div>

Thermo Scientific mzLogic Data Analysis Algorithm

mzLogic solves a key challenge in small molecule identification by enabling the characterization of unknowns when high-quality MSⁿ data yield no matches in spectral libraries.

<div style="height:auto;" id="mzlogic"><div><div style="display:block;"><div><div><div container-id="cq-colctrl-lt8" comp-id="B2"><div><div><div container-id="cq-colctrl-lt8" comp-id="B1"><div><h3><strong>Accelerate unknown small molecule identification with mzLogic</strong></h3></div></div><div container-id="cq-colctrl-lt8" comp-id="B2"><div><p><strong>The mzLogic data analysis algorithm addresses one of the biggest challenges for small molecule characterization and identification-when, despite having sufficient high-quality and high-resolution MS<sup>n</sup> mass spectrometric data, there is no match in any spectral library, meaning you have an unknown.</strong></p><p>mzLogic combines the extensive fragmentation information available within the <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764"><strong>mzCloud</strong></a> online advanced mass spectral library with the information in numerous online structural databases. As a result, mzLogic allows you to take thousands of potential structural candidates and automatically rank them based upon spectral similarity and sub-structural information – delivering confident candidates for your true unknowns.</p></div></div></div></div></div></div><div><h3><strong>Key benefits</strong></h3><h5><strong>Combine the benefits of multiple libraries and databases&nbsp;&nbsp;&nbsp;&nbsp;</strong></h5><p>The ability of mzLogic to combine the extensive, high-quality and high-resolution accurate mass, multi-stage (MS<sup>n</sup>) fragmentation information in <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764">mzCloud</a>, with numerous online structural databases provides the greatest chance to confidently identify unknowns.</p><h5><strong>Take lengthy guesswork out of unknown identification&nbsp;&nbsp;&nbsp;&nbsp;</strong></h5><p>mzLogic uses the data from <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764">mzCloud </a>and multiple other data sources to identify common sub-structural features from your MS<sup>n</sup> data, explaining as much of your fragmentation data as possible before the next stages of identification.</p><h5><strong>Go from thousands of potential candidates to a handful</strong></h5><p>Using elemental composition to search structural databases can return thousands of potential candidates; mzLogic uses MS<sup>n</sup> data and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764">mzCloud</a> fragmentation database information to explain as much structural information as possible, reducing thousands of potentials to a handful of confident candidates based upon structural similarity.</p><div><div><figure class="image"><img style="aspect-ratio:740/345;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Logic_Data_Analysis_Algorithm_05478bcf43.jpg" alt="Thermo Scientific mzLogic Data Analysis Algorithm: Take the guesswork out of small molecule unknown identification through the combination of mzLogic algorithm and the high quality, structurally diverse mass spectral fragmentation information contained within mzCloud, to propose and confirm structural identification." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Logic_Data_Analysis_Algorithm_05478bcf43.jpg 245w," sizes="100vw" width="740" height="345"></figure><h3><strong>How does your data relate to mass spectral libraries?</strong></h3><div style="height:auto;" id="massspectrallibraries"><div><div><div><div><p>Whether you are working to better characterize and understand <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/pharma-biopharma/pre-clinical-and-clinical-drug-testing/metabolite-identification.html">metabolism and drug analytes</a>, <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/food-beverage/food-analytical-testing/food-contact-materials.html">food and environmental samples</a>, <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/forensics/antidoping/doping-control-retrospective-analysis.html">designer drugs</a> or <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/pharma-biopharma/pharma-biopharma-learning-center/pharmaceutical-qa-qc-information/extractables-leachables-information.html">extractables and leachables</a>, the use of mass spectral libraries and online databases can help identify compounds in your samples. However, with increasing crossover between compound classes, new impurities, subtle compound transformations or metabolism and degradation products, sometimes no compelling match is made to the libraries you use.</p><p>Acquiring comprehensive high-resolution accurate- mass MS/MS and MS<sup>n</sup> data has been simplified with data acquisition tools such as <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1763"><strong>AcquireX</strong></a>, and general hardware improvements. Obtaining mass spectral libraries that contain broad chemical diversity, extensive fragmentation and reliable and concise data has been the biggest challenge.</p><p>The<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1764">mzCloud</a> mass spectral database is the largest (in terms of total spectra and data per compound) publicly available online mass spectral fragmentation library. It contains high-resolution accurate-mass (HRAM) spectra, including exhaustive high-resolution MS/MS and multi-stage MS<sup>n</sup> spectra. Each entry contains considerable metadata and, most importantly, has been extensively curated (i.e., filtered, recalibrated, averaged, and annotated) to provide absolute confidence in the quality of its contents.</p><figure class="image"><img style="aspect-ratio:908/323;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Logic_Data_Analysis_Algorithm_2_959e175e53.jpg" alt="Thermo Scientific mzLogic Data Analysis Algorithm: High quality MS, MS/MS and MSn data can be used to interrogate the fully curated and annotated mass-spectral fragmentation library, mzCloud. Common substructural information can be used from the extensive fragmentation information to aid in unknown compound identification using mzLogic algorithm." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Logic_Data_Analysis_Algorithm_2_959e175e53.jpg 245w," sizes="100vw" width="908" height="323"></figure><h3><strong>How does mzLogic identify unknowns?</strong></h3><div style="height:auto;" id="identifyunknowns"><div><div><div><div><p>Each <strong>mzCloud library</strong> entry contains extensive fragmentation information, which has been acquired using both a range of collision energies and fragmentation techniques (collision induced and higher energy collisional dissociation, CID and HCD). When this information is combined with the broad chemical diversity of library entries, the likelihood that some or all of an unknown structure can be matched against an existing fragment within the library increases.</p><figure class="image"><img style="aspect-ratio:927/394;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Logic_Data_Analysis_Algorithm_3_b50ae0af70.jpg" alt="Thermo Scientific mzLogic Data Analysis Algorithm: mzLogic reduction of putative candidates using online structural databases and the extensive fragmentation information contained within mzCloud." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Logic_Data_Analysis_Algorithm_3_b50ae0af70.jpg 245w," sizes="100vw" width="927" height="394"></figure></div></div></div></div></div><div style="height:auto;" id="identifyunknowns"><div><div><div><div><p>As shown in the figure above, mzLogic is available as part of the<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong> Mass Frontier software</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer software</strong></a> packages, and works as follows:</p><ol style="list-style-type:upper-latin;"><li>Online databases, such as <a target="_blank" rel="noopener noreferrer" href="http://www.chemspider.com" aria-label="ChemSpider - open in a new tab" data-uw-rm-ext-link="" uw-rm-external-link-id="http://www.chemspider.com/$chemspider">ChemSpider</a>, which contains more than 70 million structures, can be searched using an elemental composition. Even with the ability to use the high-resolution and accurate mass capabilities of <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products?category=5&amp;search=orbitrap"><strong>Orbitrap mass analyzers</strong></a> to reveal fine isotopic information, many hundreds or even thousands of potential structures could match the elemental composition.</li><li>The high-quality fragmentation information contained within mzCloud is <strong>compared to experimental data.</strong></li><li>mzLogic rapidly identifies structurally similar fragments through forward and reverse searches.</li><li>Based upon the identified sub-structures, the structural candidates from the online search are ranked in order of how much of the structure can be explained through the sub-structural matching.</li><li>This ranking based upon the use of real data, takes many hundreds or thousands of potential candidates and reduces them to a significantly smaller list of putative structures, with visualization tools to explain the ranking and structure accounted for by library fragments.</li></ol><div><div><h3><strong>What is the next step to confirm any potential candidates?</strong></h3><div style="height:auto;" id="potentialcandidates"><div><div><div><div><p>The ranked results from using mzLogic will either show that all the structure can be accounted for in that candidate or that there is still some structural information from the proposed candidate that cannot be accounted for. MS/MS and/or MS<sup>n</sup> fragmentation spectra typically contains substantial amounts of structural information, which can be further investigated using <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier software</strong></a>.</p><p>Where a complete, in-depth analysis of MS<sup>n</sup> fragmentation data is required,<strong> </strong>Mass Frontier software provides visualization and understanding of fragmentation pathways using extensive MS<sup>n</sup> data. The<strong> Fragments and Mechanism tool </strong>simulates unimolecular dissociation of the proposed structures, including rearrangements and predicted fragments, and can be used to explain the experimental fragmentation data through fragment annotations to help identify which candidates are indeed plausible. Rather than coded fragmentation algorithms, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier software</strong></a><strong> bases fragmentation on mechanisms published in more than 95% of all peer-reviewed scientific journals.</strong></p><p>This approach adds greater certainty to putative structure identification through the deep fragmentation and characterization information provided by the high-quality data and extensive spectral trees in <strong>mzCloud.</strong></p><figure class="image"><img style="aspect-ratio:673/324;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_mz_Logic_Data_Analysis_Algorithm_4_1d09064e9e.jpg" alt="Thermo Scientific mzLogic Data Analysis Algorithm: Confident structural elucidation using automated fragmentation annotation of MSn spectral trees. Fragmentation pathways can also be predicted based upon submission of a structure and makes full use of the HighChem Fragmentation Library. This library contains information from more than 52,000 fragmentation schemes, 217,000 individual reactions, 256,000 chemical structures and 216,000 decoded mechanisms from peer reviewed literature." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_mz_Logic_Data_Analysis_Algorithm_4_1d09064e9e.jpg 245w," sizes="100vw" width="673" height="324"></figure></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Thermo Scientific AcquireX Intelligent Data Acquisition Workflow

The Thermo Scientific AcquireX workflow enhances LC-MSn data acquisition by automating and connecting experiments for efficient, intelligent small-molecule analysis across five different routines.

Thermo Scientific™ TraceFinder™ Software

Driven by a powerful and intuitive set of acquisition and data processing tools, Thermo Scientific TraceFinder software provides rapid access to your results and increases output across the entire laboratory.

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