<p><strong>Whether a drug can effectively bind to its target protein, or how different parts of a virus or a cell interact, depends on processes taking place at the level of individual molecules. Their behaviour is determined not only by their shape, but also by the electrostatic forces acting between them. Understanding how these forces are distributed helps scientists explain why certain molecules attract each other, how they bind and how they interact.</strong></p><p>This is where the <a target="_blank" rel="noopener noreferrer" href="https://acc.biodata.ceitec.cz/"><i><strong>Atomic Charge Calculator (ACC)</strong></i></a> comes in. Researchers at Masaryk University have been developing this computational tool for more than a decade. Its third and most advanced generation to date was developed at <strong>CEITEC Masaryk University</strong> and the<strong> Faculty of Science at Masaryk University</strong>, in collaboration with the <strong>Faculty of Informatics at Masaryk University</strong> and <strong>Palacký University Olomouc</strong>.</p><p><strong>ACC III </strong>calculates the electric charges of individual atoms and visualises their distribution directly within three-dimensional molecular structures. It brings together <strong>twenty different calculation methods</strong> in a single environment and can work with a wide range of molecules – from small organic compounds to proteins and other large biomolecular structures.</p><p>A key advantage of <strong>Atomic Charge Calculator III</strong> is that it combines a broad range of computational methods with ease of access. Basic calculations can be performed directly in a web browser, <strong>with no need to install specialised software or register for an account</strong>. The resulting charges can be displayed directly on a 3D model of the molecule. For advanced users and large-scale analyses, the platform also supports automated data processing and allows its computational core to be run locally.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/CEITEC_Co_pritahuje_molekuly_Nova_generace_nastroje_z_CEITEC_zviditelnuje_sily_mezi_atomy_d32d7bd2cd.jpg" alt="CEITEC/Biological Data Management and Analysis Core Facility: What Attracts Molecules? A New Generation of a CEITEC Tool Makes the Forces Between Atoms Visible: Oseltamivir bound to influenza virus neuraminidase (blue: positive partial charges, red: negative charges). A strong electrostatic interaction occurs between a negatively charged region of the drug and positively charged regions of the protein." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_CEITEC_Co_pritahuje_molekuly_Nova_generace_nastroje_z_CEITEC_zviditelnuje_sily_mezi_atomy_d32d7bd2cd.jpg 140w," sizes="100vw" width="1600" height="1786"></p><h3><strong>Why are scientists interested in the electric charges of atoms?</strong></h3><p>Electrons are not distributed evenly within molecules. Individual atoms can therefore carry different partial electric charges. These charges play an important role in determining how molecules behave towards their surroundings and towards one another.</p><p>Positively and negatively charged regions of molecules can attract each other, while regions with the same charge repel each other. The distribution of these charges therefore helps determine which molecules approach each other, how they orient themselves and how strongly they may bind. In biology, this is important, for example, in molecular recognition or when a drug binds to its target protein. Understanding partial charges therefore helps scientists gain insight into the interactions underlying the behaviour of many molecular systems.</p><p>There is, however, no single universal way to determine partial charges. Different computational methods can produce different values, and the choice of method also depends on how the results will be used. Accurate quantum-chemical calculations can also become very computationally demanding when large numbers of structures are involved. ACC III therefore brings together<strong> empirical methods </strong>that allow these calculations to be performed more quickly and on a large scale.</p><p><i>“From the outset, we designed ACC III to make calculating partial atomic charges as straightforward as possible. Users do not need to install anything or deal with complicated settings – they simply upload a molecule and start the calculation with a single click. The application then suggests suitable methods from the twenty available and can handle both small molecules and large biomolecular structures,”</i> says <a target="_blank" rel="noopener noreferrer" href="https://www.ceitec.eu/tomas-racek-ph-d/u94476?page=publication"><strong>Tomáš Raček</strong></a>, who has been developing and maintaining ACC since 2018.</p><h3><strong>How an antiviral drug binds to an influenza virus protein</strong></h3><p>The authors demonstrate what charge distribution can reveal using the well-known antiviral drug oseltamivir, marketed as Tamiflu. The drug binds to neuraminidase, a protein of the influenza A virus. ACC III can show directly within the three-dimensional structure where positive and negative partial charges are located and how they contribute to the interaction between the drug and the protein.</p><p><i>“The example of oseltamivir clearly shows why it is useful not only to calculate the charges, but also to visualise them directly within the structure. This allows us to see which parts of the two molecules interact electrostatically. The same approach can be used to study many other molecular systems,”</i> explains Tomáš Raček.</p><p><strong>ACC III is not limited to small molecules</strong>. It can also work with proteins and other large biomolecular structures. The authors demonstrate this using a second example: the <strong>SARS-CoV-2 </strong>pore complex. Coronaviruses form these pores during replication in infected cells and use them to transport viral RNA across membranes. Visualising partial charges helps distinguish the parts of the complex that pass through the non-polar environment of the membrane from its more highly charged regions.</p><h3><strong>From calculation straight to a 3D model</strong></h3><p>The new generation of the Atomic Charge Calculator also offers<strong> more advanced visualisation</strong>. It uses Mol*, which allows calculated charges to be mapped directly onto a three-dimensional structure and explored interactively. A visualisation created using ACC III was also selected for the<strong> cover of the special </strong><i><strong>Nucleic Acids Research</strong></i><strong> Web Server Issue</strong>. Created by Tomáš Raček, the cover image shows the distribution of partial charges in a membrane protein system.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/CEITEC_Co_pritahuje_molekuly_Nova_generace_nastroje_z_CEITEC_zviditelnuje_sily_mezi_atomy_3_85cc310925.jpeg" alt="CEITEC/Oxford University Press: What Attracts Molecules? A New Generation of a CEITEC Tool Makes the Forces Between Atoms Visible: Cover page in Nucleic Acids Research journal." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_CEITEC_Co_pritahuje_molekuly_Nova_generace_nastroje_z_CEITEC_zviditelnuje_sily_mezi_atomy_3_85cc310925.jpeg 124w," sizes="100vw" width="1600" height="2011"></p><p>Results can be downloaded in several standard formats and, for the first time, stored directly in the mmCIF format commonly used for three-dimensional biomolecular structures. Information about the structure and its calculated charges can therefore remain together in a single file and be used by other tools.</p><p>For researchers who need to process large numbers of structures, ACC III also provides an API and a computational core that can be run locally. The platform can therefore be used both for individual calculations through its web interface and as part of larger automated analyses.</p><h3><strong>More than a decade of development</strong></h3><p>Scientists introduced the first Atomic Charge Calculator in <strong>2015</strong>, followed by its second generation in <strong>2020</strong>. In the meantime, the team also developed specialised tools: PDBCharges for structures from the Protein Data Bank and AlphaCharges for structures from the AlphaFold Database.</p><p><i>“The Atomic Charge Calculator was never a one-off project,”</i> says <a target="_blank" rel="noopener noreferrer" href="https://www.ceitec.eu/prof-radka-svobodova-ph-d/u17518?page=publication"><strong>Radka Svobodová</strong></a>, Head of the Biological Data Management and Analysis Core Facility at CEITEC Masaryk University. <i>“For more than a decade, we have been continuously developing tools that respond both to new possibilities in structural bioinformatics and to the needs of their users. The third generation combines straightforward web-based use with capabilities that are important for the automated processing of large numbers of molecular structures.”</i></p><blockquote><p><strong>Atomic Charge Calculator III is freely available through its web interface and does not require registration for basic use.</strong> Its development was supported by the<strong> ELIXIR CZ </strong>research infrastructure.</p></blockquote><h5><strong>The authors presented the new generation of the tool in </strong><a target="_blank" rel="noopener noreferrer" href="https://academic.oup.com/nar/article/54/W1/W211/8662890"><i><strong>Nucleic Acids Research</strong></i></a><strong>.</strong></h5>

What Attracts Molecules? A New Generation of a CEITEC Tool Makes the Forces Between Atoms Visible 

<p><span><strong>Not every concentration job can tolerate heat — and not every concentrator that handles heat well can handle cold. </strong></span><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/2441"><span><strong>Refrigerated centrifugal vacuum concentrators</strong></span></a><span><strong> exist for a specific reason: proteins, RNA, enzymes, and synthetic peptides degrade quickly under thermal stress, and standard concentrators that rely on heat alone can compromise sample integrity before evaporation finishes. We compared two of the leading refrigerated systems — the Labconco Refrigerated CentriVap and the </strong></span><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/2611"><span><strong>Thermo Fisher Refrigerated SpeedVac SRF110</strong></span></a><span><strong> — to see how they stack up for labs where sample preservation is non-negotiable.</strong></span></p><blockquote><p><a target="_blank" rel="noopener noreferrer" href="https://explore.organomation.com/labconco-refrigerated-centrivap-vs-thermo-fisher-refrigerated-speedvac"><span><strong>Download the full comparison with pricing here!</strong></span></a></p></blockquote><h3><strong>The Problem Refrigeration Actually Solves</strong></h3><p>It's a detail that gets lost in most spec-sheet comparisons: running a<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/lcms/products?manufacturerItems=540&amp;search=centrivap"><strong> vacuum concentrator </strong></a>without temperature control can cause a sample to over-cool itself. As solvent evaporates under vacuum, the process pulls latent heat from the sample — the same evaporative cooling effect that makes sweat feel cold on skin. For a heat-stable solvent, that's irrelevant. For a temperature-sensitive biomolecule, it can drop the sample low enough to risk unwanted freezing or sublimation mid-run. Labconco's own engineering notes for the Refrigerated CentriVap describe this directly: the unit pairs a refrigeration system with a heater so operators can hold a precise set-point temperature and avoid sublimated samples caused by evaporative cooling. That's the whole reason this product category exists, and it's worth understanding before comparing specs line by line.</p><h3><strong>Price: A Wider Gap at the High End</strong></h3><p>The <strong>Labconco Refrigerated CentriVap</strong> is typically priced around <strong>$13,000 USD</strong>. The <strong>Thermo Fisher SRF110</strong> runs higher, generally<strong> $15,000–$17,000 USD</strong>, and that's before factoring in the modular kit components — Thermo Fisher sells the SRF110 with a separate vacuum system, rotor, vapor trap, and heat transfer fluid bundled into the total kit price. The price gap between these two refrigerated units is proportionally larger than what we found comparing their non-refrigerated counterparts, which makes the value case for the CentriVap even more pronounced at this tier.</p><h3><strong>Capacity: The Difference That Matters Most Right Now</strong></h3><p>This is where the two systems really separate, and it lines up with where lab demand is heading. The Refrigerated CentriVap processes up to <strong>312 samples</strong> per run; the SRF110 tops out at <strong>132</strong>. Both handle volumes up to 50 mL, so this isn't a volume trade-off the way it was in our earlier comparison — it's a straight throughput advantage for the CentriVap.</p><p>That gap matters because<a target="_blank" rel="noopener noreferrer" href="https://peptidestaff.com/industry-trends/peptide-therapy-market-forecast-2026/"><strong> peptide-based therapeutics </strong></a>have become one of the fastest-growing classes of drugs in the pharmaceutical industry, and manufacturing capacity — not demand — is widely cited as the primary bottleneck holding the sector back. <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/article/7541"><strong>GLP-1 programs</strong></a> in particular are pushing <a target="_blank" rel="noopener noreferrer" href="https://www.bachem.com/knowledge-center/glp-1-demand-for-peptide-manufacturers/"><span><strong>peptide manufacturers</strong></span></a><span> </span>toward industrialized, large-scale production platforms rather than one-off batch work. <a target="_blank" rel="noopener noreferrer" href="https://www.organomation.com/"><strong>Sample prep equipment</strong></a> sits squarely inside that bottleneck: every purification run, HPLC fraction, and concentration step has to scale alongside the chemistry. A concentrator that processes more than double the samples per run, like the Refrigerated CentriVap, is a meaningfully different proposition for a peptide synthesis or purification lab than it would have been five years ago.</p><h3><strong>Temperature Range: How Cold You Can Go</strong></h3><p>The CentriVap's refrigeration reaches as low as<strong> -10°C</strong>; the SRF110 bottoms out at <strong>-4°C</strong>. Both units heat up to +100°C. That six-degree gap on the cold end isn't dramatic on paper, but for the most heat-labile peptides and enzymes, the lower floor gives operators more margin before a sample is at risk — particularly during longer runs where evaporative cooling has more time to compound any thermal load on the sample.</p><h3><strong>Vortex Speed and Mechanical Flexibility</strong></h3><p>The CentriVap offers an adjustable vortex range from <strong>500 to 1,800 rpm</strong>, while the SRF110 runs up to<strong> 1,725 rpm</strong>. The CentriVap's lower floor is the more useful distinction here — fragile, large, or shear-sensitive samples (think intact proteins or larger peptide constructs) sometimes need to run at reduced rotor speed to avoid mechanical stress, and the CentriVap gives operators that headroom on both ends rather than just a ceiling.</p><h3><strong>Lid Material: Visibility vs. Durability</strong></h3><p>The Refrigerated CentriVap uses a <strong>glass lid</strong>, letting operators see into the chamber during a run. The SRF110 uses an <strong>epoxy-coated aluminum lid</strong>, which trades visibility for added durability. For labs running visually distinct sample batches — colored buffers, multiple project codes, HPLC fractions pulled at different time points — the ability to glance at the chamber without interrupting a run has real workflow value, especially in a core facility setting where one instrument serves multiple research groups.</p><h3><strong>What This Means for Core Facilities</strong></h3><p>Shared instrumentation cores feel throughput and cold-temperature constraints differently than a single-PI lab does. A<a target="_blank" rel="noopener noreferrer" href="https://blog.organomation.com/blog/an-appreciation-for-academic-core-labs"><strong> core running samples from multiple research groups </strong></a>— some doing routine RNA cleanup, others running heat-labile peptide fractions from an HPLC purification step — needs an instrument that won't bottleneck on either axis. The CentriVap's combination of higher per-run capacity and a lower refrigeration floor gives a shared facility more room to serve mixed workloads without forcing every group onto the same conservative settings a less flexible unit would require.</p><h3><strong>Built for the Same Footprint</strong></h3><p>Both units are sized for fume hood placement, with the CentriVap measuring<strong> 15.0 x 27.2 x 13.9 inches </strong>against the SRF110's<strong> 16.62 x 25 x 13.75 inches </strong>— close enough that floor planning isn't a deciding factor either way. Both carry <strong>standard one-year warranties</strong>.</p><h3><strong>The Bottom Line</strong></h3><p>For labs concentrating proteins, RNA, enzymes, or peptide fractions at scale — particularly anyone supporting peptide therapeutic development, where production capacity is already the limiting factor industry-wide — the Labconco Refrigerated CentriVap's combination of higher throughput, lower cold-temperature floor, and lower price makes it the stronger fit. The SRF110 remains a capable option for labs with smaller batch sizes already standardized on Thermo Fisher's modular vacuum ecosystem.</p><p>Organomation distributes the full Labconco CentriVap line, including the Refrigerated and Refrigerated Pro models. Contact our team at sales@organomation.com to talk through rotor configuration, cold trap pairing, and throughput planning for your lab.&nbsp;</p><blockquote><h5><a target="_blank" rel="noopener noreferrer" href="https://explore.organomation.com/labconco-refrigerated-centrivap-vs-thermo-fisher-refrigerated-speedvac"><span><strong>Download the full comparison with pricing here!</strong></span></a></h5></blockquote>

Refrigerated SpeedVac SRF110 vs. CentriVap - Why Sample Capacity Matters More Than Ever for Peptide and Protein Labs

<p><strong>What if you could assess a tumor's metastatic potential — without extensive sample prep — directly from tissue? Rachel Wood is working on exactly that.</strong></p><p><strong>Rachel Wood</strong> is a PhD candidate at Queen's University (Kingston, Ontario),&nbsp;working jointly in the labs of Dr. Richard Oleschuk (Chemistry) and Dr. Chris&nbsp;Nicoll (Pathology &amp; Molecular Medicine). Her research applies Ambient Ionization Mass Spectrometry — specifically the Liquid Microjunction Surface Sampling Probe &nbsp;(LMJ-SSP) and Desorption Electrospray Ionization (DESI) — to profile the metabolomics of non-metastatic and metastatic clear cell Renal Cell Carcinoma (ccRCC) cell lines. The long-term goal: a rapid, minimally invasive MS-based prognostic tool for kidney cancer.</p><p>This is the first reported use of LMJ-SSP to assess metastatic status in ccRCC —&nbsp;and early PCA results are already showing distinct separation between cell line&nbsp;<br>profiles.</p><h5><strong>In this episode, David and Rachel cover:</strong></h5><ul><li>Why <strong>ccRCC</strong> is such a resistant biomarker problem despite active genomic, proteomic, and metabolomic research</li><li>The clinical stakes of "<strong>diagnosed by accident</strong>" — and what a prognostic biomarker actually needs to do for a clinician</li><li>How AIMS complements (not replaces) LC-MS in a discovery-phase cancer workflow</li><li><strong>LMJ-SSP vs. DESI</strong>: what each technique sees that the other misses, including spatial resolution differences (~1mm vs. ~50µm)</li><li>Why Rachel runs LMJ-SSP on both a triple quad and a Q-TOF — and what each instrument contributes to the same research question</li><li>How her lab repurposed a 3D printer as a custom automated XYZ sampling stage with 50µm movement precision</li><li>Managing high-dimensional metabolomics data across two polarities, two cell lines, and two mass analyzers — the pipeline explained</li><li>What unsupervised machine learning (PCA) showed in early results</li><li>The path from cell lines to excised tumor tissue to, ultimately, liquid biopsies</li><li>Advice for analytical chemists considering work at the chemistry–oncology interface</li></ul><h3><strong>Video Transcription</strong></h3><p><strong>Kidney cancer remains a difficult biomarker problem, particularly when researchers try to distinguish tumors that are likely to behave aggressively from those that are not. In a recent episode of </strong><i><strong>Concentrating on Chromatography</strong></i><strong>, PhD researcher Rachel Wood discussed how she is combining rapid ambient ionization mass spectrometry, LMJ-SSP, DESI, multivariate data analysis, and conventional LC-MS workflows to investigate the molecular differences associated with clear cell renal cell carcinoma and its metastatic potential.</strong></p><h4><strong>Returning to the research question that started it all</strong></h4><p>Wood first encountered kidney cancer research during her undergraduate studies. Although she later moved into a more instrumentation-focused master’s project involving breast cancer, the subject of kidney cancer remained unfinished business.</p><p>When the opportunity arose to choose a PhD project, she returned to the field that had originally sparked her interest in research. She is now conducting her doctoral work at <strong>Queen’s University in Kingston, Ontario</strong>, in an interdisciplinary environment spanning chemistry, pathology, molecular medicine, computer science, and clinical research.</p><h4><strong>Why clear cell renal cell carcinoma is such a difficult biomarker problem</strong></h4><p>Wood’s research focuses on <strong>clear cell renal cell carcinoma (ccRCC)</strong>, which represents the majority of kidney cancer cases discussed in the interview.</p><p>The difficulty is not a lack of research effort. Genomics, proteomics, and metabolomics studies have all produced promising biomarker candidates. The challenge is that different studies often identify different sets of markers, with relatively little overlap between them.</p><p>Patient-to-patient biological variability further complicates the picture. A candidate biomarker panel that performs well in one cohort may not reproduce equally well in another. Selecting which features deserve further investigation therefore becomes a major analytical and biological challenge.</p><h4><strong>From incidental diagnosis to prognostic information</strong></h4><p>Another difficulty is the way kidney cancer is often discovered.</p><p>Rather than being detected through a dedicated screening program, tumors may be found incidentally during imaging performed for another reason. According to Wood, the ideal solution would be a diagnostic biomarker capable of detecting kidney cancer early. Such a marker is not currently available within the scope of the work she described.</p><p>That places additional importance on <strong>prognostic biomarkers</strong>. Once a tumor has been detected, clinicians need as much information as possible about how aggressive it may be and how likely it is to progress.</p><p>Wood’s current work is therefore not attempting to declare directly that a particular patient has metastatic disease. Instead, the goal is to understand <strong>what changes biologically as a tumor moves from a less aggressive to a more aggressive state</strong>.</p><p>That means asking which molecular pathways change, which mechanisms become altered, and which analytes may eventually provide useful indicators of tumor behavior.</p><h4><strong>AIMS and LC-MS answer different questions</strong></h4><p>A central theme of the interview was the relationship between rapid ambient ionization mass spectrometry and conventional LC-MS.</p><p>Wood is clear that <strong>AIMS is not intended to replace LC-MS</strong>. Instead, she sees the two approaches as complementary.</p><p>AIMS provides a rapid way to obtain a broad molecular overview of a sample with minimal preparation. This makes it especially useful during the discovery phase, when the goal is to gather as much molecular information as possible and identify features that distinguish biological groups.</p><p>LC-MS then becomes valuable when those features need to be separated, characterized more carefully, and quantified with greater confidence.</p><p>In Wood’s workflow, rapid MS screening can therefore help identify which analytes deserve closer attention before more targeted LC-MS investigations are performed.</p><h4><strong>What “minimal sample preparation” actually means</strong></h4><p>The amount of sample preparation required depends strongly on the type of material being analyzed.</p><p>Wood currently works mainly with <strong>cultured human cell lines</strong>, which means much of the preparation begins with growing the cells themselves. Depending on the experiment, the cells may then be chemically lysed or subjected to fixation, paraffin embedding, and sectioning before analysis by <strong>LMJ-SSP</strong> or <strong>DESI</strong>.</p><p>She also notes that the possibilities would be different for freshly excised tumor material. In an appropriate perioperative or biosafety laboratory setting, LMJ-SSP could potentially be used to analyze tumor margins more directly.</p><p>The practical meaning of “minimal preparation” is therefore highly dependent on the sample and the analytical question being asked.</p><h4><strong>Why combine LMJ-SSP and DESI?</strong></h4><p>Rather than choosing between LMJ-SSP and DESI, Wood uses the two approaches because they provide different types of information.</p><p><strong>LMJ-SSP</strong> offers rapid, localized analysis and can accommodate samples with uneven surface topography, which is particularly useful for excised tissue.</p><p><strong>DESI</strong>, by contrast, provides substantially higher spatial resolution. In the workflow described in the interview, DESI can achieve spatial resolution on the order of tens of micrometers, whereas LMJ-SSP operates at a much larger sampling scale depending on probe design.</p><p>That higher spatial resolution is important when moving from simplified cell-line models toward actual tumor tissue, where the molecular organization of different regions may reveal biologically relevant differences.</p><p>Combining both techniques therefore enables researchers to balance speed, surface compatibility, and spatial information.</p><h4><strong>Two mass analyzers for two parts of the same problem</strong></h4><p>Wood also uses two different mass spectrometers in her LMJ-SSP work.</p><p>Most of the discovery work is carried out using a <strong>triple quadrupole mass spectrometer</strong>, particularly because her project focuses strongly on lower-mass analytes and small molecules.</p><p>Once statistically important analytes have been identified, a <strong>Q-TOF</strong> instrument can be used for MS/MS experiments and tentative structural identification.</p><p>The two instruments therefore address different stages of the workflow: one supports broad discovery and comparison, while the other provides additional structural information needed to connect selected features with possible metabolic pathways.</p><h4><strong>Turning a 3D printer into an automated sampling platform</strong></h4><p>One of the most unusual elements of the project is the automated sampling system used with LMJ-SSP.</p><p>Historically, LMJ-SSP measurements could be performed manually or with custom-built XYZ positioning stages. Wood’s laboratory instead adapted a <strong>3D printer</strong> into an automated positioning system.</p><p>Custom software controls the printer and moves the sampling probe with precise control over its X, Y, and Z positions. According to Wood, the system enables movements down to approximately <strong>50 µm</strong> and also controls parameters such as the contact time between the probe and sample and the delay between consecutive sampling events.</p><p>This level of automation improves reproducibility because variables that would otherwise depend on manual operation can be controlled systematically.</p><p>Even the Z-position can be programmed, allowing the probe to operate at constant or varying heights depending on the sample surface.</p><h4><strong>Managing high-dimensional MS data</strong></h4><p>The experimental design creates a large data-analysis challenge.</p><p>Wood is working with multiple cell lines, both ionization polarities, and more than one mass analyzer. To maintain traceability, she analyzes the data in clearly defined subsets.</p><p>A typical workflow might begin with one mass analyzer and one polarity. Within that condition, the lower-aggressiveness and higher-aggressiveness cell models can then be compared directly.</p><p>The data processing pipeline includes steps such as:</p><ul><li>binning,</li><li>normalization,</li><li>transformation,</li><li>dimensionality reduction,</li><li>identification of discriminating molecular features.</li></ul><p>Once relevant features are identified, MS/MS analysis can be used to investigate them further. The same process is then repeated across other polarities and instruments.</p><h4><strong>Unsupervised machine learning reveals distinct molecular profiles</strong></h4><p>Machine learning is particularly valuable because the AIMS datasets are highly dimensional, containing very large numbers of molecular features across multiple samples.</p><p>Wood’s initial analysis has included <strong>principal component analysis (PCA)</strong>, an unsupervised dimensionality-reduction technique.</p><p>The early results are encouraging: the non-metastatic and metastatic cell-line models separate clearly in PCA space.</p><p>That does not itself identify a definitive biomarker panel, but it indicates that the two biological states have distinguishable molecular profiles even though both belong to the same kidney cancer subtype.</p><p>This provides an important foundation for identifying which specific metabolites or molecular pathways may be responsible for the separation.</p><h4><strong>Testing LMJ-SSP for metastatic status</strong></h4><p>A particularly novel aspect of Wood’s project is the use of LMJ-SSP to investigate differences associated with metastatic status.</p><p>She had previously worked on distinguishing healthy and cancerous tissues, where the biological differences are relatively large. Comparing two states within the same cancer type is more demanding because the molecular changes may be much subtler.</p><p>The scientific motivation, however, is strong. Tumors discovered at later stages carry greater concern for metastatic progression, making it important to understand the molecular changes associated with increasingly aggressive behavior.</p><p>For Wood, this made the methodological risk worthwhile: the analytical challenge directly addresses an area where better prognostic information could ultimately have clinical value.</p><h4><strong>A long-term goal: rapid MS-based prognostic testing</strong></h4><p>The long-term vision extends beyond cell-line research.</p><p>Wood is interested in whether rapid, minimally invasive mass spectrometry could eventually contribute to clinical decision-making.</p><p>One possibility would be identifying a diagnostic biomarker in a <strong>liquid biopsy</strong>, potentially using blood or urine. A urine-based marker capable of contributing to earlier detection would be particularly attractive for kidney cancer.</p><p>For prognostic applications, the goal would be slightly different. Once a tumor is discovered, molecular information could help characterize its likely behavior and provide clinicians with additional evidence when deciding between immediate treatment, surgery, or other management strategies.</p><p>Wood emphasizes that such a tool would not replace standard clinical workflows. Instead, it would provide additional molecular information to complement existing diagnostic and pathological approaches.</p><h4><strong>Why interdisciplinary work matters</strong></h4><p>Throughout the interview, Wood repeatedly returns to the importance of collaboration.</p><p>Her research sits at the intersection of analytical chemistry, pathology, oncology, computation, and clinical medicine. No single researcher can remain equally current in all of these fields.</p><p>Working closely with pathologists, computer scientists, surgeons, medical students, and other specialists therefore provides both scientific expertise and a way to stay connected with developments outside one’s immediate discipline.</p><p>For Wood, the biological context has also changed how she thinks about analytical chemistry. Developing a new instrument or method is important, but understanding <strong>who may ultimately benefit from that analytical capability</strong> makes the research more meaningful.</p><p>That patient-centered perspective is now an integral part of how she approaches the project.</p><h4><strong>An intersection full of opportunities</strong></h4><p>Wood describes the interface between analytical chemistry and oncology as an especially exciting area for young researchers.</p><p>The work can range from troubleshooting instrumentation to interpreting pathology, developing statistical methods, and collaborating across disciplines. That diversity creates constant opportunities to learn and to apply analytical chemistry to clinically relevant questions.</p><p>Her project illustrates that modern mass spectrometry research is increasingly about more than generating spectra. It involves connecting instrumentation, spatial sampling, multivariate statistics, machine learning, biological interpretation, and clinical needs into a single analytical strategy.</p><p>And in kidney cancer, where reliable prognostic biomarkers remain difficult to establish, that integrated approach may be particularly valuable.</p><blockquote><p><strong>This text has been automatically transcribed from a video presentation using AI technology. It may contain inaccuracies and is not guaranteed to be 100% correct.</strong></p></blockquote><blockquote><h4><strong>Concentrating on Chromatography Podcast</strong></h4><p>Dive into the frontiers of chromatography, mass spectrometry, and sample preparation with host David Oliva. Each episode features candid conversations with leading researchers, industry innovators, and passionate scientists who are shaping the future of analytical chemistry. From decoding PFAS detection challenges to exploring the latest in AI-assisted liquid chromatography, this show uncovers practical workflows, sustainability breakthroughs, and the real-world impact of separation science. Whether you’re a chromatographer, lab professional, or researcher you'll discover inspiring content!</p><p>You can find <strong>Concentrating on Chromatography Podcast </strong>in podcast apps:</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://open.spotify.com/show/1wZg67rCjoGju4yhqxI3tL"><strong>Spotify</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://podcasts.apple.com/tz/podcast/concentrating-on-chromatography/id1788429185"><strong>Apple podcast</strong></a></li><li><a target="_blank" rel="noopener noreferrer" href="https://podscan.fm/podcasts/concentrating-on-chromatography"><strong>podscan</strong></a></li></ul><p>and on <a target="_blank" rel="noopener noreferrer" href="https://www.youtube.com/@ChromatographyTalk/videos"><strong>YouTube channel</strong></a></p></blockquote>

AIMS vs. LC-MS for Cancer Diagnostics: ccRCC Metabolomics with Rachel Wood

Article

Product

Scientists

Interview

Science and research

Video

Since its establishment in 2011, CEITEC has quickly developed into a cutting-edge infrastructure for research which performs highly alongside the best institutes in Europe. Among the main priorities of CEITEC are the promotion of a motivating and dynamic international scientific environment, the provision of state-of-the-art research infrastructure, and the policy of open communication and equal opportunities.

CEITEC

Organomation, founded in 1959, designs and manufactures high-quality nitrogen evaporators and extraction systems. Known for innovation and durability, their lab instruments are used globally for efficient sample preparation with strong customer support.

Organomation

Thermo Scientific™ Dionex™ Easion™ Ion Chromatography System

Compact IC system with built-in suppressor, heated conductivity detection, and automated sample handling—ideal for routine anion and cation analysis in water and environmental labs.

<h4><strong>Compact, intuitive IC system for routine anion and cation analysis</strong></h4><p><strong>The Dionex Easion IC system is a small yet powerful ion chromatography solution designed for routine water and environmental analysis. With its compact footprint, easy setup, and intuitive Chromeleon™ CDS control, the system enables fast, reliable quantification of both anions and cations—even for inexperienced users. Built-in chemical suppression, minimal maintenance, and preconfigured analysis kits make it ideal for any lab performing standard IC workflows.</strong></p><h3><strong>Key Features and Benefits</strong></h3><h4>🧪 <strong>Simple, Complete System</strong></h4><ul><li>Fully integrated setup includes suppressor, columns, eluent and regenerant concentrates</li><li>Ready to operate in under <strong>90 minutes</strong>—no extra pumps or accessories needed</li><li>Compatible with 2, 3, and 4 mm anion and cation columns</li></ul><h4>📏 <strong>Reliable, Reproducible Performance</strong></h4><ul><li><strong>Heated bipolar conductivity cell</strong> ensures signal stability and low noise</li><li>Chemical suppression with <strong>Dionex CRS 500</strong> suppressor—no regeneration steps needed</li><li>Fixed-loop valve for <strong>manual or automated injections</strong></li><li>Flow range: 0.01–5.00 mL/min; pressure up to 5000 psi</li></ul><h4>💡 <strong>Smart and Compact Design</strong></h4><ul><li>All-PEEK flow path—metal-free and chemically inert</li><li>Simple eluent preparation with concentrates and high-purity water</li><li>Bench-friendly size (33 × 24 × 40 cm, 10 kg) with minimal maintenance</li></ul><h4>🔁 <strong>Automation Ready</strong></h4><ul><li>Supports <strong>Dionex AS-DV, AS-AP, and AS-HV autosamplers</strong></li><li>Built-in sample filtration (with AS-DV) and dilution workflows</li><li>Autosampler-based inline filtration and degassing options available</li></ul><h4>🧠 <strong>Controlled by</strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong> Chromeleon™ CDS</strong></a></h4><ul><li>Intuitive system setup with ProcedureWizards™ and application templates</li><li>Built-in calibration memory and audit trail</li><li>Virtual column simulator and multi-vendor instrument integration</li></ul><h3><strong>Applications</strong></h3><ul><li><strong>Drinking water</strong> and <strong>wastewater</strong> monitoring</li><li><strong>Inorganic ion analysis</strong> (F⁻, Cl⁻, NO₃⁻, PO₄³⁻, SO₄²⁻, etc.)</li><li><strong>Routine ammonium and cation detection</strong> (Li⁺, Na⁺, NH₄⁺, Ca²⁺...)</li><li><strong>Educational and QA/QC laboratories</strong></li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Dionex_Easion_System_news_1f1d3e6c64/Thermo-Dionex-Easion-System-news.jpg" alt="Thermo Scientific™ Dionex™ Easion™ Ion Chromatography System" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Dionex_Easion_System_news_1f1d3e6c64/thumbnail_Thermo-Dionex-Easion-System-news.jpg 215w," sizes="100vw" width="1103" height="800"></p>

Thermo Scientific Vanquish Core HPLC System

The Vanquish Core HPLC systems provide exceptional analytical precision, detector sensitivity, and operational simplicity to enable unprecedented reliability and robustness.

Thermo Scientific™ Dionex™ ICS-4000 Capillary HPIC™ System

Capillary HPIC system for high-resolution, reagent-free ion chromatography with 24/7 readiness, ultra-low eluent use, and versatile detection in a compact format.

<h4><strong>Always on, always ready — high-resolution capillary IC in a compact platform</strong></h4><p>The <strong>Dionex ICS-4000</strong> is the world’s first <strong>dedicated capillary high-pressure reagent-free ion chromatography (HPIC) system</strong>. Designed for high-resolution, low-flow separations, it delivers exceptional chromatographic performance, fast analysis times, and 24/7 on-demand readiness. With integrated control, capillary-optimized detectors, and minimal eluent consumption, it offers a new standard for reliable, low-maintenance ion chromatography.</p><h3><strong>Key Features and Benefits</strong></h3><h4>🧪 <strong>Capillary HPIC Performance</strong></h4><ul><li>Supports <strong>high-pressure separations</strong> with 4 µm columns</li><li><strong>Fast, high-resolution gradients</strong> in minutes</li><li>Continuous operation with <strong>no equilibration needed</strong></li></ul><h4>♻️ <strong>Reagent-Free Simplicity</strong></h4><ul><li><strong>Eluent generation</strong> from deionized water via EGC cartridge</li><li>Just <strong>15 mL of water/day</strong> for continuous operation</li><li>Eluent cartridges last up to <strong>18 months</strong></li></ul><h4>🧠 <strong>Integrated Smart Design</strong></h4><ul><li>Fully integrated system in <strong>compact footprint</strong></li><li><strong>Tilt-up lid</strong>, color-coded connections, and pre-cut tubing</li><li><strong>Vacuum degassing</strong>, seal wash (option), and inline shut-off valves</li></ul><h4>🧲 <strong>Versatile Detection Options</strong></h4><ul><li><strong>Conductivity Detector (CD)</strong> – with self-regenerating suppressor</li><li><strong>Electrochemical Detector (ED)</strong> – ideal for cyanide, amines, carbohydrates</li><li><strong>QD Charge Detector</strong> – signal proportional to ion charge and concentration</li></ul><h4>🔁 <strong>Flexible Column Chemistry</strong></h4><ul><li>Compatible with <strong>over 20 capillary columns</strong></li><li>Suitable for a wide range of inorganic and organic ions, sugars, acids, amines</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Dionex_ICS_4000_Iontovy_Chromatograf_2_64107dbdca/Thermo-Dionex-ICS-4000-Iontovy-Chromatograf-2.jpg" alt="Thermo Scientific™ Dionex™ ICS-4000 Capillary HPIC™ System" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Dionex_ICS_4000_Iontovy_Chromatograf_2_64107dbdca/thumbnail_Thermo-Dionex-ICS-4000-Iontovy-Chromatograf-2.jpg 156w," sizes="100vw" width="650" height="650"></p><h3><strong>Automation and Sample Handling</strong></h3><ul><li>Compatible with <strong>Dionex AS-DV</strong> and <strong>AS-AP</strong> autosamplers</li><li>Advanced prep (dilution, derivatization, matrix removal)</li><li>Supports <strong>vials, well plates</strong>, and &lt;30 s injection cycles</li><li>Optional <strong>Sample Conductivity &amp; pH Accessory</strong> with conditional logic</li></ul><h3><strong>Software Integration</strong></h3><ul><li>Controlled by <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Chromeleon™ Chromatography Data System (CDS)</strong></a></li><li>eWorkflows™ simplify analysis from injection to report</li><li>Interactive charts and MiniPlots for intuitive data interpretation</li></ul><h3><strong>Ideal for Applications in</strong></h3><ul><li>Food and beverage (e.g., sugars, organic acids, preservatives)</li><li>Environmental (e.g., drinking water, wastewater)</li><li>Pharmaceutical (e.g., excipients, counterions)</li><li>Educational and routine analytical labs</li></ul>

Thermo Scientific™ Orbitrap Fusion™ Tribrid™ Mass Spectrometer

Orbitrap Fusion Tribrid MS combines quadrupole, ion trap, and Orbitrap analyzers for ultra-flexible MSⁿ workflows, enabling deep proteomics, PTM analysis, and confident structural elucidation.

<h4><strong>Revolutionary tribrid architecture for comprehensive structural analysis and deep proteome coverage</strong></h4><p>The Orbitrap Fusion Tribrid mass spectrometer combines a quadrupole, a linear ion trap, and an Orbitrap mass analyzer in a unique architecture that delivers unmatched analytical performance. It provides life scientists with advanced MS<sup>n</sup> capabilities, flexibility in fragmentation techniques, and exceptional resolution and speed — ideal for tackling the most complex analytical challenges in proteomics, PTMs, metabolomics, lipidomics, and small molecule research.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Pragolab_Thermo_Orbitrap_Fusion_Tribrid_hmotnostni_spektrometr_e93c577ae5/Pragolab-Thermo-Orbitrap-Fusion-Tribrid-hmotnostni-spektrometr.webp" alt="Thermo Scientific™ Orbitrap Fusion™ Tribrid™ Mass Spectrometer" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Pragolab_Thermo_Orbitrap_Fusion_Tribrid_hmotnostni_spektrometr_e93c577ae5/thumbnail_Pragolab-Thermo-Orbitrap-Fusion-Tribrid-hmotnostni-spektrometr.webp 245w," sizes="100vw" width="1914" height="1059"></p><h3><strong>Key Features and Benefits</strong></h3><h4>🔬 <strong>Revolutionary Tribrid Design</strong></h4><ul><li>Combines <strong>quadrupole</strong>, <strong>linear ion trap</strong>, and <strong>Orbitrap</strong> analyzers</li><li>Perform <strong>MSⁿ up to n = 10</strong> with detection in either ion trap or Orbitrap</li><li>Fragmentation options: <strong>CID</strong>, <strong>HCD</strong>, <strong>ETD</strong>, and <strong>EThcD</strong> at any MS stage</li><li><strong>Synchronous Precursor Selection (SPS)</strong>: up to <strong>20 precursors per scan</strong> for MS³</li></ul><h4>⚙️ <strong>High Performance &amp; Resolution</strong></h4><ul><li><strong>Resolving power up to 500,000 FWHM</strong> at m/z 200</li><li><strong>&lt;1 ppm</strong> mass accuracy with EASY-IC™ internal calibration</li><li><strong>Polarity switching in 1.1 s full cycle</strong></li><li><strong>Scan speeds up to 20 Hz</strong> for Orbitrap and ion trap MSn</li></ul><h4>🧪 <strong>Versatility in Applications</strong></h4><ul><li>Analyze <strong>low-abundance</strong>, <strong>high-complexity</strong>, or structurally complex samples</li><li>Confidently resolve <strong>isobaric interferences</strong> and detect <strong>PTMs</strong></li><li>Full compatibility with <strong>intact protein analysis</strong>, glycoproteomics, and TMT SPS-MS³ quantitation workflows</li></ul><h4>🔁 <strong>Efficient Ion Handling</strong></h4><ul><li><strong>EASY-Max NG</strong> or <strong>NanoSpray Flex NG</strong> ion sources</li><li><strong>Active Beam Guide</strong> and <strong>S-Lens</strong> for efficient ion transmission</li><li><strong>Dynamic Scan Management</strong> optimizes scan scheduling and parallelization</li></ul><h4>💡 <strong>Ease of Use</strong></h4><ul><li>Intuitive <strong>Tune and Method Editors</strong></li><li>Method templates for routine and advanced workflows</li><li><strong>Quanfirmation</strong>: HRAM SIM for quantitation + ion trap MS/MS for confirmation</li><li>Automated calibration, AGC, and exclusion logic</li></ul><h4>🧬 <strong>Compatible Software</strong></h4><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1758"><strong>Xcalibur™</strong></a><strong>, </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1782"><strong>Proteome Discoverer™</strong></a><strong>, </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1756"><strong>ProSight™</strong></a><strong>, </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier™</strong></a><strong>, </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer™</strong></a>, and others</li><li>Support for data-dependent, targeted, and deconvolution workflows</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Pragolab_Thermo_Orbitrap_Fusion_Tribrid_hmotnostni_spektrometr_2_3d7accb56e/Pragolab-Thermo-Orbitrap-Fusion-Tribrid-hmotnostni-spektrometr-2.webp" alt="Thermo Scientific™ Orbitrap Fusion™ Tribrid™ Mass Spectrometer" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Pragolab_Thermo_Orbitrap_Fusion_Tribrid_hmotnostni_spektrometr_2_3d7accb56e/thumbnail_Pragolab-Thermo-Orbitrap-Fusion-Tribrid-hmotnostni-spektrometr-2.webp 245w," sizes="100vw" width="1038" height="622"></p>

Thermo Scientific™ Orbitrap Fusion™ Lumos™ Tribrid™ Mass Spectrometer

The Orbitrap Fusion Lumos Tribrid MS combines quadrupole, ion trap, and Orbitrap analyzers for high-resolution, ultra-sensitive MSn workflows in proteomics, metabolomics, and biopharma.

<h4><strong>The most powerful tribrid MS platform for deep, multidimensional analysis in proteomics, metabolomics, and structural biology</strong></h4><p>The <strong>Orbitrap Fusion Lumos Tribrid MS</strong> is a cutting-edge mass spectrometer that combines a quadrupole, a linear ion trap, and an Orbitrap™ high-resolution accurate-mass analyzer in a single platform. With unmatched sensitivity, selectivity, and versatility, it enables scientists to tackle complex biological questions with confidence—whether in discovery proteomics, targeted quantitation, top-down protein analysis, glycoproteomics, lipidomics, or small molecule research.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Pragolab_Thermo_Orbitrap_Fusion_Lumos_Tribrid_hmotnostni_spektrometr_1_39be5478b4/Pragolab-Thermo-Orbitrap-Fusion-Lumos-Tribrid-hmotnostni-spektrometr-1.webp" alt="Thermo Scientific™ Orbitrap Fusion™ Lumos™ Tribrid™ Mass Spectrometer" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Pragolab_Thermo_Orbitrap_Fusion_Lumos_Tribrid_hmotnostni_spektrometr_1_39be5478b4/thumbnail_Pragolab-Thermo-Orbitrap-Fusion-Lumos-Tribrid-hmotnostni-spektrometr-1.webp 245w," sizes="100vw" width="1823" height="1068"></p><h3>🔬 <strong>Unmatched Analytical Performance</strong></h3><ul><li><strong>&gt;500,000 resolution</strong> with Orbitrap Ultra-High Field analyzer</li><li><strong>Sub-ppm mass accuracy</strong> with real-time calibration</li><li><strong>Attomole-level quantification</strong> using PRM and DIA</li><li><strong>High sensitivity MS/MS</strong> with HCD, CID, ETD, EThcD, and new ETD HD fragmentation</li></ul><h3>🔄 <strong>Flexibility Across Workflows</strong></h3><ul><li><strong>Tribrid architecture</strong>: combine quadrupole precursor selection, ion trap MSn, and Orbitrap detection</li><li><strong>DIA, PRM, and SPS-MS3</strong> quantification workflows with isobaric tags (e.g., TMT, TMTpro)</li><li><strong>Top-down intact protein analysis</strong> with high sequence coverage</li><li><strong>Fast polarity switching</strong> and intelligent acquisition for lipidomics</li></ul><h3>🧪 <strong>Ideal for Multi-Omics and PTMs</strong></h3><ul><li>Deep profiling of <strong>glycopeptides</strong>, <strong>phosphoproteins</strong>, and other post-translational modifications</li><li>Resolution of <strong>isobaric isoforms</strong>, methylation patterns, and histone modifications</li><li>Confident structure elucidation of small molecules with fine isotope resolution</li></ul><h3>💡 <strong>Smart Technology for Productivity</strong></h3><ul><li><strong>Advanced Quadrupole Technology</strong> (AQT) for high transmission and selectivity</li><li><strong>Automatic gain control (AGC)</strong> for optimal ion population</li><li><strong>Easy ETD™ source</strong> and <strong>vent-free maintenance</strong> with source plug</li><li><strong>Method templates and visual method editor</strong> for intuitive setup</li></ul><h3>🧬 <strong>Applications</strong></h3><ul><li>Quantitative and discovery proteomics (e.g., large-scale TMT SPS-MS3)</li><li>Structural characterization of antibodies and proteoforms</li><li>Targeted metabolite quantitation and small molecule identification</li><li>Comprehensive glycoproteomics and lipidomics workflows</li></ul><h3>🧷 <strong>Software Compatibility</strong></h3><ul><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1758"><strong>Xcalibur™</strong></a> and <strong>Tune</strong> for control and calibration</li><li><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1782"><strong>Proteome Discoverer™</strong></a><strong>, </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1756"><strong>ProSight™</strong></a><strong>, </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/77"><strong>TraceFinder™</strong></a><strong>, </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1757"><strong>Mass Frontier™</strong></a><strong>, </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Compound Discoverer™</strong></a> for data analysis across omics</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Pragolab_Thermo_Orbitrap_Fusion_Lumos_Tribrid_hmotnostni_spektrometr_3_7458a4eb26/Pragolab-Thermo-Orbitrap-Fusion-Lumos-Tribrid-hmotnostni-spektrometr-3.webp" alt="Thermo Scientific™ Orbitrap Fusion™ Lumos™ Tribrid™ Mass Spectrometer" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Pragolab_Thermo_Orbitrap_Fusion_Lumos_Tribrid_hmotnostni_spektrometr_3_7458a4eb26/thumbnail_Pragolab-Thermo-Orbitrap-Fusion-Lumos-Tribrid-hmotnostni-spektrometr-3.webp 245w," sizes="100vw" width="2578" height="1296"></p>

Thermo Scientific Chromeleon CDS Enterprise

Chromeleon CDS Enterprise is a scalable, cloud-ready chromatography data system for multi-site labs. Ensures compliance, connectivity, uptime, and productivity.

<p><strong>A Chromatography Data System (CDS), networked or enterprise, is vital for compliant, efficient and reliable operation of any modern chromatography laboratory – it will manage all the analytical processes from instrument control, to raw data storage and processing, right through to generating the final results.</strong></p><p>Delivering these capabilities across a network brings a unique set of challenges. <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/76"><strong>Thermo Scientific™ Chromeleon™ CDS</strong></a> has been designed and optimized to overcome these challenges. The Chromeleon software architecture can connect multiple sites and locations to a central data center with the same performance as a fully local operation. With its forward-looking architecture Chromeleon CDS is cloud-ready today.</p><p>Chromeleon software supports your chromatography operation throughout your enterprise – from research to routine quality testing – connecting people, instruments and other laboratory software, while delivering proven productivity gains for faster return on investment (ROI).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/application::product.product/Thermo-Chromeleon-CDS-Enterprise-2.jpg" alt="Thermo Scientific Chromeleon CDS Enterprise" width="null" height="null"></p><h3><strong>Chromeleon CDS brings…</strong></h3><h4><strong>…compliance</strong></h4><ul><li>Highest degree of data integrity and traceability with comprehensive security tools</li><li>eReports and eSignatures ensure regulatory compliance</li><li>Automated software and instrument qualification routines and qualification monitoring</li><li>Supports GLP, GMP and 21 CFR Part 11 regulatory requirements</li><li>Complete audit trails with versioning and advanced review functions</li></ul><h4><strong>…connectivity</strong></h4><ul><li>Built for scalable network deployment</li><li>Utilize instruments suiting your business’s needs</li><li>Easily interface with relevant laboratory software (including LIMS/ELN)</li><li>Chromeleon SDK available for custom integrations</li><li>Cloud-ready with central management and simplified deployment</li></ul><h4><strong>…confidence</strong></h4><ul><li>Unique network failure protection ensures 24/7 laboratory uptime</li><li>Future proof and scalable software solution</li><li>Access to up-to-date laboratory performance information</li><li>XVault technology enables operation even during network outages</li><li>Automatic instrument and software qualification checks</li></ul><h4><strong>…productivity</strong></h4><ul><li>Increased efficiency via toolset providing ‘right first time’ analysis</li><li>Reduced data processing time using built-in smart tools</li><li>eWorkflow™ procedures, Smart Startup, IRC and SST automation</li><li>SmartLink, Cobra Wizard and batch processing tools for fast, reliable data review</li><li>Fully customizable Report Designer and structured reporting templates</li></ul>

Thermo Scientific Chromeleon CDS Mass Spectrometry Software

Chromeleon CDS unifies MS workflows with full compliance, remote access, and seamless control of Thermo Scientific MS instruments in a scalable, secure platform.

<div><div><p><strong>Consolidate your mass spectrometry (MS) laboratory with robust support for targeted quantitation and screening workflows in biopharma, environmental, and food safety sectors.</strong></p><p><strong>Connect instruments, users, and data</strong> in a centralized scalable server-based system, providing remote data access and central management of methods, templates, and reports.<strong> Full support</strong> for GMP compliance helps ensure data integrity, traceability, and verification throughout the data lifecycle. Native control of Thermo Scientific MS instruments, including <strong>single quadrupole, triple quadrupole </strong>and <strong>high-resolution accurate mass</strong> (HRAM), enables robust instrument operations.</p><p><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/76"><strong>Thermo Scientific Chromeleon Chromatography Data System (CDS) Software </strong></a>combines with industry-leading Thermo Scientific MS instrumentation to deliver an&nbsp;outstanding solution for targeted MS<sup>n</sup> quantitation workflows.</p><h3><strong>Key Chromeleon features</strong></h3><div><div><div><h4><strong>Built for MS workflows</strong></h4><p>Chromeleon Software supports targeted quantitation and screening MS workflows by providing a comprehensive solution for data acquisition, processing, and reporting. See how the software facilitates advanced data analysis and integrates seamlessly with other software tools to enhance the efficiency and reliability of your MS workflows. Examples include:</p><ul><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/pharma-biopharma/pre-clinical-and-clinical-drug-testing/small-molecule-bioanalysis-dmpk.html"><strong>Bioanalysis:</strong></a><strong> </strong>Take advantage of simultaneous MS data acquisition, automated system suitability testing, spectral library integration, and data exchange with <a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/digital-solutions/lab-informatics/lab-information-management-systems-lims/solutions/watson.html">Thermo Scientific Watson LIMS.</a></li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/pharma-biopharma/biopharmaceutical-analytical-testing/intact-protein-analysis-workflows.html"><strong>Intact proteins:</strong></a><strong>&nbsp;</strong>Achieve high-quality results with optimized algorithms for both isotopically resolved and unresolved data, MS<sub><sup>1</sup></sub> - MS<sub><sup>3</sup></sub> targeted library searching, and deliver high-throughput, accurate results.</li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/pharma-biopharma/biopharmaceutical-analytical-testing/multi-attribute-method.html?erpType=Global_E1"><strong>Multi-Attribute Method (MAM):</strong></a><strong>&nbsp;</strong>Combine the flexibility of <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1837"><strong>Thermo Scientific BioPharma Finder Software</strong></a><strong> </strong>with compliance-ready Chromeleon Software to deliver a powerful MAM workflow.</li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/food-beverage/food-analytical-testing/persistent-organic-pollutants-food.html"><strong>Dioxin, PCBs, and POPs analysis:</strong></a><strong>&nbsp;</strong>Use built-in advanced internal standard techniques for accurate quantitation in complex matrices and automate sequence creation, calculations and reporting.</li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/environmental/environmental-contaminant-analysis/emerging-contaminants/pfas-testing.html"><strong>PFAS analysis:</strong></a><strong>&nbsp;</strong>Combine Chromeleon Software with <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1759"><strong>Thermo Scientific Compound Discoverer Software</strong></a> for compliant MS data acquisition, advanced discovery, identification, and targeted processing, and reporting.</li><li><a target="_blank" rel="noopener noreferrer" href="https://www.thermofisher.com/cz/en/home/industrial/food-beverage/food-analytical-testing/pesticide-residues-analysis.html"><strong>Pesticide analysis:</strong></a><strong>&nbsp;</strong>Utilize out-of-the-box workflows for fast and simple processing with tailored view settings, automated cross-confirmation, and adherence to SANTE guidelines.</li></ul><div><div><div><h4><strong>Single software solution</strong></h4><p>Increase <strong>productivity with a single software solution</strong> for your entire laboratory and eliminate the complexity of multiple data systems to <strong>simplify training, streamline workflows, and reduce manual processes</strong> across your lab.</p><p>Supporting a broad range of <strong>MS and chromatography techniques</strong> within one intuitive platform, the <strong>consistent user experience spans all analyses</strong>—regardless of deployment model—and includes <strong>complete coverage from instrument control to data acquisition, processing, and reporting</strong> for both front-end separation and MS detection.</p><div><div><div><h4><strong>Control and access from anywhere</strong></h4><p>Keep your operations running <strong>smoothly and securely</strong>, whether working in the lab or remotely. Deliver <strong>secure, remote access</strong> to instruments and data, making it easy to <strong>monitor runs, review results, and manage workflows from anywhere</strong>.</p><p><strong>Reduce IT overhead</strong> with streamlined system management using tools like the <strong>built-in updater</strong> to automate centralized rollout of maintenance packages, operating system updates, antivirus updates, among others, across the entire installation.</p><p>Help ensure <strong>data security</strong> with comprehensive <strong>system access control</strong>, auditing, and reporting using powerful querying capabilities facilitated by <strong>automated, centralized data storage</strong> with a <strong>secure relational database</strong>.</p><div><div><div><h4><strong>Built-in resilience and scalability</strong></h4><p>Achieve <strong>resilient, scalable performance</strong> across your laboratory operations. Designed for <strong>continuous uptime with zero data loss</strong>, the software features <strong>best-in-class automated network failure protection</strong> to keep your laboratory running and protect your data.</p><p>Its <strong>flexible architecture scales effortlessly</strong> from small, on-premise installations to large, multi-site deployments—on-premise, in the cloud, or virtual—without the need for reinstallation—while maintaining a <strong>consistent user experience</strong>.</p><p>Safeguard your data at every stage with <strong>robust network architecture and multi-layered security</strong>, eliminating single points of failure. With Chromeleon Software, your lab stays <strong>secure, connected, and ready to grow</strong>.</p><div><div><div><h4><strong>Enabling regulatory compliance</strong></h4><p>Chromeleon Software is designed from the ground up to help MS and chromatography labs <strong>simplify achieving, maintaining and demonstrating compliance</strong> to rigorous regulatory standards such as <strong>GxP, ISO, and 21 CFR Part 11</strong>. It provides <strong>powerful tools to help ensure data integrity</strong>, including <strong>extensive user access controls</strong>, <strong>comprehensive time-stamped audit trails</strong>, and <strong>result versioning capabilities</strong>. <strong>Electronic signatures and automated reporting</strong> enable efficient data review by exception, allowing for <strong>quick identification and resolution of discrepancies</strong>. These features work together to support laboratories in maintaining <strong>secure, traceable, and compliant workflows</strong>.</p></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software

Run your lab on an intuitive, user-friendly Chromatography Data System (CDS) that also scales from workstation to global deployment. 

<div><div container-id="cq-colctrl-lt1" comp-id="A1"><div><h2>End the compromise between lab efficiency and IT needs</h2></div></div><div container-id="cq-colctrl-lt1" comp-id="A2"><div><p><strong>Run your lab on an intuitive, user-friendly Chromatography Data System (CDS) that also scales from workstation to global deployment. Connecting people, instruments, and enterprise data management, Thermo Scientific Chromeleon CDS delivers productivity gains, data integrity, and full support of GMP compliance for chromatography, third party systems, including capillary electrophoresis, and Thermo Scientific mass spectrometry instruments.</strong></p><p>Built-in Chromeleon eWorkflow™ provides you with the means to go from injection to final results in just three mouse clicks. Chromeleon CDS provides data security, audit-trails documentation and simplified reviews, and is built around a relational database to provide comprehensive coverage of functionality to adhere to GMP and data integrity guidelines.&nbsp;</p><p>Its service-oriented architecture allows for the fastest performance by separating high-load tasks to run in individual processes on dedicated hardware. With significant advances in system architecture delivering faster processing, particularly for MS users, and enhanced network stability for large networks through balanced distribution of data management and domain administration loads, your lab can perform like never before.</p><p>Chromeleon Enterprise Software effectively scales to accommodate over<strong> 1000 instruments</strong> and seamlessly connects users worldwide within a tiered enterprise system.</p><p>And now with the<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1821"><strong>Thermo Scientific Ardia Platform</strong></a><strong>&nbsp;</strong>connected software environment, you can super-charge your Chromeleon CDS with enhanced lab management tools and Ardia Server-side processing for even faster MS/MS data handling speeds.&nbsp;</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_9_7afc16ebb0.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_9_7afc16ebb0.jpg 245w," sizes="100vw" width="2570" height="1086"></p><div><h3><strong>Key CDS features</strong></h3></div><div><p>A networked or enterprise CDS is vital for compliant, efficient and reliable operation. Streamline your workflows using software that was built with both the lab and IT in mind. Scale from a single workstation up to global, multi-site deployment with a solution designed for tracking, accountability, and QA/QC that is incredibly easy to use, with fewer mouse clicks.</p><p>Chromeleon CDS supports more than<strong> 500 chromatography instruments</strong>, including third-party capillary electrophoresis systems and Thermo Scientific single/triple quadrupole as well as high-resolution accurate-mass (HRAM) mass spectrometry instruments in a single data system.</p></div><div colctrl-id="5-1"><div><div container-id="cq-colctrl-lt3" comp-id="A1"><div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Workstation</strong></h4><p><strong>Instruments, intelligence, insight</strong></p><p>Chromeleon CDS delivers ease of use, comprehensive instrument control, automated data analysis and flexible reporting.</p><ul><li>Eliminate errors and simplify training using eWorkflow procedures&nbsp;</li><li>Achieve more "right-first-time" analyses using Smart Startup and Intelligent Run Control</li><li>Accelerate data processing, reviewing and reporting with dynamic updating and smart tools built in</li></ul></div></div><figure class="image"><img style="aspect-ratio:2682/600;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_2_45040ea7dd.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Workstation" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_2_45040ea7dd.jpg 245w," sizes="100vw" width="2682" height="600"></figure><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Workstation Connect</strong></h4><p><strong>Security, sharing, support</strong></p><p>Convert multiple workstations to a small network to realize many benefits of enterprise without the effort or expense.</p><ul><li>Remote instrument control and data processing</li><li>Compliance and data integrity tools as standard</li><li>Improved sharing and security of data without need for a separate server</li><li>Access guaranteed support response times</li></ul><p><img style="aspect-ratio:2682/600;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_3_92167c8126.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Workstation Connect" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_3_92167c8126.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Enterprise</strong></h4><p><strong>Compliance, connectivity, confidence</strong></p><p>Support your scientific business and digital transformation goals from single laboratory to global, multi-site, cloud-based deployment.&nbsp;</p><ul><li>Manage instruments, procedures, and protocols in a single software</li><li>Connect multiple sites to a central data server with the same performance as a fully local operation</li><li>Integrate with other informatics solutions: LIMS, LES or ELN</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_4_16c82a693c.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Enterprise" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_4_16c82a693c.jpg 245w," sizes="100vw" width="2682" height="600"></p><div><h3><strong>Focus areas</strong></h3></div><div colctrl-id="6-1"><div><div container-id="cq-colctrl-lt4" comp-id="A1"><div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Built for the Lab</strong></h4><p><strong>Analyze without compromise</strong></p><ul><li>Meet compliance and productivity needs</li><li>Designed for chromatography, CE, and MS (including HRAM)</li><li>Customizable user interface</li><li>Amplified spreadsheet-based custom reporting engine</li><li>Achieve more “right-first-time” analyses</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_5_b25345a248.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Built for the Lab" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_5_b25345a248.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Built for IT</strong></h4><p><strong>Standardize without compromise</strong></p><ul><li>Meet stability and data security needs</li><li>Ensure business continuity</li><li>Go beyond 1000+ connected users/instruments/workstations without affecting performance</li><li>Benefit from centralized management</li><li>Deliver strong, reliable ROI</li><li>Ability to adapt to your infrastructure</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_6_253bc4812c.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) SoftwareBuilt for IT" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_6_253bc4812c.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Built for Compliance</strong></h4><p><strong>Optimize without compromise</strong></p><ul><li>Utilize built-in features to establish and maintain your validated state&nbsp;</li><li>Schedule automated data management tasks</li><li>Simplify meeting latest regulatory requirements</li><li>Streamline with centralized data and audit trail review</li><li>Benefit from our rigorous testing</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_7_40b07fccc8.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Built for Compliance" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_7_40b07fccc8.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div><div data-seo-schema="" data-seo-element="description"><div><h4><strong>Built for MS</strong></h4><p><strong>Specialize without compromise</strong></p><ul><li>Leverage MS productivity tools for up to 10x faster processing</li><li>Optimize background processing whilst freeing the UI</li><li>Utilize built-in MS workflow packages and report templates</li><li>Gain confidence in results with support for cross-technique confirmation</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_8_94a5adf2cb.jpg" alt="Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) Software: Built for MS" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Thermo_Scientific_Chromeleon_Chromatography_Data_System_CDS_Software_8_94a5adf2cb.jpg 245w," sizes="100vw" width="2682" height="600"></p></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>

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.

Products from Thermo Fisher Scientific - page 18

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