<p><strong>🎤Alex Brody</strong></p><p><strong>In this episode of Concentrating on Chromatography, we sit down with Alex Brody, an organic chemist at Aqua America, to discuss the rigorous analytical methods required for regulated drinking water testing.</strong></p><p>Alex walks us through the multi-step PFAS detection process using EPA Method 537.1, including extraction, nitrogen blowdown concentration, and LC-MS analysis. He explains why sample preparation and quality control are critical for achieving trace-level detection—and why these methods can't be rushed or simplified, even with new technologies available.</p><p>We also explore taste and odor investigations, disinfection byproducts, and volatile organic compounds, plus the surprising reality of why regulated labs move slowly when adopting new instrumentation. You'll learn about the quality control checkpoints, peer review processes, and the misconceptions surrounding analytical turnaround times in compliance labs.</p><h5><strong>Topics Covered:</strong></h5><ul><li>Role of organic chemistry in regulated drinking water labs</li><li>EPA compliance requirements and regulatory bodies (EPA, PA-DEP)</li><li>PFAS detection using Method 537.1 and LC-MS</li><li>The critical importance of nitrogen blowdown sample concentration</li><li>Taste and odor analysis: MIB, Geosmin, and unknown compound identification</li><li>Why regulated methods evolve slowly (validation timelines, approval processes)</li><li>Quality control procedures: calibration checks, matrix spikes, surrogate standards, internal standards</li><li>Automated sample preparation and lab efficiency</li><li>Future PFAS regulations and Method 533 expansion</li></ul><h5><strong>Ideal For:</strong></h5><ul><li>Analytical chemists and environmental lab professionals</li><li>Water utilities and compliance officers</li><li>Chromatography practitioners interested in regulated workflows</li><li>Anyone curious about how drinking water safety is ensured</li></ul><h2><strong>Video Transcription</strong></h2><h3><strong>Ensuring Safe Drinking Water Through Advanced Analytical Chemistry</strong></h3><h4><strong>Insights from a Regulated Water Testing Laboratory</strong></h4><p>Analytical laboratories responsible for regulated drinking water testing operate under strict compliance frameworks to ensure the delivery of safe and reliable water supplies. In this interview, Alex, an organic chemist at Aqua America, outlines the scope of analytical work conducted in a modern water quality laboratory. The team primarily focuses on the determination of taste- and odor-causing compounds, disinfection byproducts, volatile organic compounds (VOCs), and per- and polyfluoroalkyl substances (PFAS). These analyses rely heavily on <strong>GC-MS and LC-MS instrumentation</strong>, supported by rigorous maintenance programs to ensure continuous operational performance and data reliability.</p><h4><strong>Regulatory Compliance and Quality Control in Drinking Water Analysis</strong></h4><p>Operating as a regulated drinking water laboratory requires adherence to stringent requirements established by agencies such as the <strong>U.S. Environmental Protection Agency (EPA)</strong> and state-level regulatory bodies. Compliance is driven by extensive quality control protocols integrated into every analytical batch. Typical workflows include calibration verification, matrix spike recovery assessments, internal standard monitoring, and surrogate performance checks. Notably, analytical batches are often limited in sample number to accommodate a substantial proportion of quality control samples, reflecting the critical importance of data defensibility in regulatory reporting.</p><p>One common misconception is the perceived speed at which results can be delivered. In reality, comprehensive sample preparation, including extraction procedures and validation steps, can extend turnaround times to a full working day or longer. Additionally, validated regulatory workflows impose limitations on the rapid adoption of new analytical technologies, as method modifications must undergo formal evaluation and approval before implementation.</p><h4><strong>Analytical Strategies for Taste and Odor Investigations</strong></h4><p>Taste and odor events represent a significant operational challenge for water utilities. Standard targeted methods are routinely applied for compounds such as <strong>2-methylisoborneol (MIB)</strong> and <strong>geosmin</strong>, which are commonly associated with earthy or musty sensory characteristics. When targeted analysis does not reveal the source, laboratories employ <strong>broad-scan GC-MS screening</strong> combined with spectral library interpretation to identify potential causative compounds. In some cases, sensory evaluation panels complement instrumental analysis, providing preliminary insight into potential treatment-related or environmental influences affecting water quality.</p><h4><strong>PFAS Monitoring: Methodological Complexity and Trace-Level Sensitivity</strong></h4><p>PFAS determination represents a rapidly evolving priority in drinking water monitoring. The laboratory currently applies <strong>EPA Method 537.1</strong>, with efforts underway to expand capabilities through certification for <strong>Method 533</strong>, thereby broadening analyte coverage. Analytical workflows typically involve solid-phase extraction followed by solvent evaporation using nitrogen-assisted blow-down techniques to achieve the trace-level sensitivity required for regulatory compliance. This concentration step is essential because PFAS compounds remain non-volatile under controlled evaporation conditions, enabling enhanced detection performance upon reconstitution and LC-MS analysis.</p><h4><strong>Future Directions in Drinking Water Analytics</strong></h4><p>Looking ahead, the primary technological driver in regulated water analysis is the demand for <strong>increasingly lower detection limits</strong> and expanded compound coverage. While regulatory frameworks can slow methodological innovation, laboratories continue to pursue efficiency improvements, such as automated sample preparation systems and optimized analytical workflows. These advances support the growing need to process high sample volumes while maintaining the stringent data quality standards required for public health protection.</p><p>Ultimately, the work performed in regulated drinking water laboratories represents a critical intersection of analytical chemistry, environmental monitoring, and public safety. Continuous methodological refinement, coupled with advances in mass spectrometry and sample preparation technologies, will play a central role in addressing emerging contaminants and ensuring long-term water quality assurance.</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>

Regulated Drinking Water Testing: PFAS Detection, Sample Prep & Real Lab Insights

<p><strong>This study investigates the chemical transformations of Eugenia uniflora essential oil under thermal conditions simulating gas chromatography analysis. GC–MS and NMR revealed that sesquiterpenes of the germacrene type, such as furanodiene, undergo sigmatropic rearrangement to form elemene-type compounds, including curzerene.</strong></p><p>Thermal treatment confirmed the formation of rearrangement products, indicating that bioactive properties historically attributed to curzerene may instead originate from furanodiene. The findings highlight the importance of combining complementary analytical techniques, such as NMR, to avoid misinterpretation of essential oil composition and bioactivity markers.</p><blockquote><h4><strong>The original article</strong></h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966"><strong>Is Curzerene Responsible for the Bioactive Properties of Eugenia uniflora? A Possible Misinterpretation of Bioactive Markers</strong></a></h4><p>Vinicius Monteiro Schaffka, Raphaela Pereira Guaringue, Larissa Kozan, André Luis Kerek, Cássia Gonçalves Magalhães, Andersson Barison, and Barbara Celânia Fiorin*</p><p>ACS Omega 2025, 10, 48, 59425–59434</p><p><a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acsomega.5c08966">https://doi.org/10.1021/acsomega.5c08966</a></p><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/"><strong>CC-BY 4.0</strong></a></h6></blockquote><p><strong>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.</strong></p><div><p>Essential oils are a matrix of volatile and complex compounds characterized by strong odors and significant biological activity. In plants, they play a crucial role in defense against bacteria, viruses, and predators. <a href="javascript:void(0);">(1)</a> These biological properties support the extensive use of essential oils in the food, cosmetics, and pharmaceutical industries. <a href="javascript:void(0);">(1,2)</a> <i>Eugenia uniflora</i> L., commonly known as pitangueira, is a native Brazilian tree widely distributed across South America and is well-known for its bioactive essential oil. <a href="javascript:void(0);">(3)</a> Beyond the consumption of its fruits in natura or functional beverages, its leaves are used in infusions, decoctions, and tinctures to treat a variety of diseases, including diarrhea, stomach pain, worm infestations, fever, flu, hyperglycemia, hyperlipidemia, and hypertension. <a href="javascript:void(0);">(4,5)</a> Studies have shown that the composition of secondary metabolites in <i>E. uniflora</i> can vary depending on factors such as fruit color, ripening stage, <a href="javascript:void(0);">(6)</a> and seasonal influences. <a href="javascript:void(0);">(4,7−10)</a></p><p>The essential oil of <i>E. uniflora</i> is predominantly composed of sesquiterpenes, mainly germacrene-type, such as curzerene, germacrene B, germacrone, germacrene D, selina-1,3,7(11)-trien-8-one, and its oxide. Additionally, Elemene-type terpenes are also reported, including furanodiene, β-Elemene, and β-Elemenone. <a href="javascript:void(0);">(11−13)</a></p><p>However, those sesquiterpenes are well-documented for their thermal instability. When heat is applied, germacrene-type sesquiterpenes undergo a [3,3]-sigmatropic rearrangement, known as Cope rearrangement, converting into Elemene-type terpenes as presented in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966#fig1">Figure 1</a>. <a href="javascript:void(0);">(14−16)</a> This reaction is widely utilized as a synthetic pathway to produce Elemenes from germacrene precursors. <a href="javascript:void(0);">(17,18)</a></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_48_59425_59434_Figure_1_3_3_Sigmatropic_rearrangement_of_Germacrene_type_into_Elemene_type_250708e73c.jpg" alt="ACS Omega 2025, 10, 48, 59425–59434: Figure 1. [3,3]-Sigmatropic rearrangement of Germacrene-type into Elemene-type." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_48_59425_59434_Figure_1_3_3_Sigmatropic_rearrangement_of_Germacrene_type_into_Elemene_type_250708e73c.jpg 245w," sizes="100vw" width="3000" height="984"></p><p>Gas chromatography (GC) is the main technique for characterizing essential oils, often coupled with mass spectrometry (GC-MS) and the retention index determination is used in the identification of the compounds through comparison with databases. <a href="javascript:void(0);">(21)</a> During GC analysis, essential oils are subjected to multiple heating stages. Initially, the sample is exposed to a high inlet temperature, typically around 240 °C, to ensure complete volatilization. It then enters the oven, where the temperature follows a programmed ramp starting at 60 °C, increasing at 3 °C/min, and reaching up to 240 °C. Finally, the sample encounters the elevated temperatures of the mass spectrometry (MS) detector’s source (250 °C) and interface (280 °C). Even in isocratic methods, where the oven temperature remains constant throughout the analysis, the inlet, source, and interface temperatures are maintained at high levels. Although the sample passes through these stages briefly, the elevated temperatures can induce Cope rearrangements in the essential oil, leading to possible changes in its composition. <a href="javascript:void(0);">(22,23)</a></p><p>The accurate characterization of the chemical composition of essential oils is crucial for any study employing them as a biological or analytical matrix, as it supports the interpretation of bioactivity, chemotaxonomic classification, and quality control of samples with economic value added. There are many studies attributing relevant biological activities, classifying specimens, and identifying phenotypic and genetic variations based on the chemical composition of the essential oil of <i>E. uniflora</i> L., which is usually characterized by GC-MS. <a href="javascript:void(0);">(8,9,11,24)</a> As an example of the study carried out by de Jesus, found acute anti-inflammatory effect of a rich in curzerene essential oil. <a href="javascript:void(0);">(5)</a> Similarly, Pascoal, reported distinct essential oil composition patterns among <i>E. uniflora</i> varieties─yellow, red, and purple fruits─primarily driven by variations in β-Elemene and germacrene D content. <a href="javascript:void(0);">(7)</a> These findings highlight metabolic changes during fruit ripening and underscore the influence of genetic diversity among <i>E. uniflora</i> varieties. Such exhibitions are unsatisfactory, because they sustain all their evidence in the characterization of their essential oil only by GC-MS analysis, without considering the Cope rearrangements, a fact that may change the outcome of their research. In this context Nuclear Magnetic Resonance (NMR) spectroscopy is a good alternative for essential oil analysis, since is a robust not destructive technique and able to detect and quantify simultaneously a wide range of metabolites that exceed the concentration of about 5–10 μM. <a href="javascript:void(0);">(25)</a></p><p>In order to highlight analytical concerns about the uses of only GC-MS data to access chemical relevance of <i>E. uniflora</i> essential oil studies, Nuclear Magnetic Resonance (NMR) spectroscopy was employed to evaluate the chemical composition of the essential oil of <i>Eugenia uniflora</i> L. before and after an induced thermal treatment, compared to GC-MS data. The findings provide insights into thermolabile compounds and highlight potential misidentifications of the bioactive properties associated with the sesquiterpenes of <i>E. uniflora</i> present in literature.</p><h4><strong>2. Results and Discussion</strong></h4><h5><strong>2.1. Characterization of the Essential Oil</strong></h5><p>Approximately 60 compounds, mostly sesquiterpenes (Germacrene B) and oxygenated sesquiterpenes (Germacrone), were visualized in the essential oil, with the 9 compounds having a relative area above 2%, as shown in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966#tbl1">Table 1</a>. The identified and most prevalent compounds align with those reported in the literature for <i>E. uniflora</i>. <a href="javascript:void(0);">(4,11,12)</a> It is possible to highlight the significant proportion of Germacrene-type sesquiterpenes compared to Elemene-type, except Curzerene, which was found in high concentration.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_48_59425_59434_Table_1_Main_Components_Identified_in_the_GC_MS_Analysis_of_the_Essential_Oil_from_Leaves_of_E_uniflora_9d59d96bef.jpg" alt="ACS Omega 2025, 10, 48, 59425–59434: Table 1. Main Components Identified in the GC–MS Analysis of the Essential Oil from Leaves of E. uniflora." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_48_59425_59434_Table_1_Main_Components_Identified_in_the_GC_MS_Analysis_of_the_Essential_Oil_from_Leaves_of_E_uniflora_9d59d96bef.jpg 218w," sizes="100vw" width="1076" height="771"></p><p>The variation in the composition of the essential oil from <i>E. uniflora</i> leaves was described in literature, <a href="javascript:void(0);">(9)</a> who classified the specimens into three groups: Group I, containing yellow, dark red, and purple fruits, which showed high concentrations of germacrene B, germacrone, and atractylone; Group II, consisting of light red fruit samples, with high concentrations of curzerene, germacrene D, and germacrene A; and Group III, containing orange-red fruits, with a high content of selina-1,3,7(11)-trien-8-one and oxyselina-1,3,7(11)-trien-8-one. According to this classification, this essential oil fits into Group II.</p><p>Chemical transformations of many components found in the <i>E. uniflora</i> leaves essential oil result from the heating conditions typically applied during GC–MS analysis, which occur through Cope Rearrangement. <a href="javascript:void(0);">(12,19)</a> Cope rearrangement is a stereospecific [3,3]-sigmatropic rearrangement that proceeds via the most stable chairlike transition state of 1,5-cyclodecadiene, from germacrene-type, to give 1,2-divinylcyclohexane, known as Elemene-type. <a href="javascript:void(0);">(14)</a> Some of the Cope rearrangements found in the <i>E. uniflora</i> essential oil are represented in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966#fig2">Figure 2</a>. <a href="javascript:void(0);">(11,22,23,26)</a></p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_48_59425_59434_Figure_2_Cope_Rearrangements_of_sesquiterpenes_7fe9282d75.jpg" alt="ACS Omega 2025, 10, 48, 59425–59434: Figure 2. Cope Rearrangements of sesquiterpenes." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_48_59425_59434_Figure_2_Cope_Rearrangements_of_sesquiterpenes_7fe9282d75.jpg 150w," sizes="100vw" width="1500" height="1566"></p><p>The same essential oil was analyzed using NMR spectroscopy to identify its components. Although NMR identification is considerably more labor-intensive than GC-MS analysis, it offers the advantage of being a cold and nondestructive technique. Since the sample does not undergo heating during the process, its stability is preserved throughout the analysis. The conformational differences observed in germacrene-type compounds further increase the spectrum’s complexity, leading to signal broadening in the <sup>1</sup>H NMR spectra. <a href="javascript:void(0);">(27)</a></p><p>A substantial number of signals were observed in the <sup>1</sup>H spectrum, with the majority concentrated between 0.5 and 3.0 ppm, a region characteristic of terpene compounds. The region between 4.5 and 6.0 ppm also exhibited numerous signals attributed to vinylic protons, observed in sesquiterpenes (<a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c08966#fig3">Figure 3</a>).</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2025_10_48_59425_59434_Figure_3_1_H_NMR_400_13_M_Hz_CD_Cl3_spectra_of_the_raw_essential_oil_a46e04574e.jpg" alt="ACS Omega 2025, 10, 48, 59425–59434: Figure 3. 1H NMR (400.13 MHz, CDCl3) spectra of the raw essential oil." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2025_10_48_59425_59434_Figure_3_1_H_NMR_400_13_M_Hz_CD_Cl3_spectra_of_the_raw_essential_oil_a46e04574e.jpg 245w," sizes="100vw" width="4175" height="2376"></p><h4><strong>3. Conclusions</strong></h4><p>The investigation of the composition of <i>E. uniflora</i> essential oil by NMR and the thermal treatment performed proved that curzerene may come from furanodiene due to the transformations that occur in the matrix during gas chromatographic analysis. These findings have significant implications for the investigation into the chemical composition of <i>E. uniflora</i> essential oil and the evaluation of the biological properties of its sesquiterpenes. Since each technique has advantages and disadvantages, combining GC-MS analysis with a cold technique, such as NMR is important to guarantee the proper identification of the compound genuinely responsible for any property assigned to <i>E. uniflora</i> essential oil.</p><h4><strong>4. Materials and Methods</strong></h4><h5><strong>4.2. GC-MS Analysis</strong></h5><p>The gas chromatographic analyses of the essential oils (10 mg mL<sup>–1</sup>) were performed using a gas chromatography–mass spectrometry system (<a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library?mainauthorItems=1&amp;search=QP2020"><strong>Shimadzu GCMS-QP2020 Gas Chromatograph</strong></a>). The analyses were conducted on an RTx-5MS capillary column (30 m × 0.25 mm internal diameter × 0.25 μm film thickness), and the analytical conditions were as follows: split ratio of 1/10, injector temperature at 250 °C, ion source at 250 °C, and interface at 280 °C. The temperature program of the oven was set at 60 °C for 5 min, followed by a temperature ramp of 3 °C/min until reaching the final temperature of 240 °C. The components were identified based on the relative retention index, calculated for each constituent by injecting a series of <i>n</i>-alkane standards (C8–C20) under the same sample conditions and comparing them with tabulated values as well as by comparing the obtained mass spectra with the mass spectra database and literature comparisons. <a href="javascript:void(0);">(21)</a></p><h5><strong>4.4. NMR Analysis</strong></h5><p>All NMR spectra were acquired at 298 K on a <strong>Bruker AVANCE III</strong> spectrometer operating at 9.4 T, observing <sup>1</sup>H at 400.13 MHz and <sup>13</sup>C at 100.13 MHz, equipped with a broadband probe. The essential oil was solubilized in CDCl<sub>3</sub> with 0.05% of tetramethylsilane (TMS) used as an internal reference. The <sup>1</sup>H NMR spectra were recorded utilizing 65k time-domain data points across a spectral width of 20.00 ppm. This setup provided a digital resolution of 0.24 Hz. The data were obtained using a single 30° excitation pulse, with a relaxation delay of 1.0 s, and an average of 128 scans. The <sup>13</sup>C NMR spectra was carried out using the <i>zgpg30</i> pulse sequence utilizing 64k time-domain data points across a spectral width of 238 ppm, with an acquisition time of 1.3631 s, providing a digital resolution of 0.7434 Hz and a relaxation delay of 2.0s and an average of 2k scans.</p><p>The HSQC and HMBC experiments were conducted using standard pulse sequences from the Bruker library, with modifications to the number of acquired points to improve resolution, 2048 in F2 and 512 in F1.</p></div>

Is Curzerene Responsible for the Bioactive Properties of Eugenia uniflora? A Possible Misinterpretation of Bioactive Markers

Quantitative Assessment of Chemical Modifications of Macromolecules through Counterion Measurement

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Mestrelab Mnova MSChrom software

Mnova MSChrom (Formerly MS) provides a common interface for different vendor data and automates all functionality such as data importing and display, integration, background subtraction, display of extracted mass chromatograms, molecule match, enumeration of molecular formulae, etc.

<h3><strong>Process, analyze and report your LC-MS and GC-MS data from your different instruments</strong></h3>
<p>Mnova MSChrom (Formerly MS) provides a common interface for different vendor data and automates all functionality such as data importing and display, integration, background subtraction, display of extracted mass chromatograms, molecule match, enumeration of molecular formulae, etc.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Effortlessly_analyze_and_report_LCMS_and_GCMS_data_from_a_wide_range_of_instruments_b7f5482cde.jpg" alt="Mestrelab Research: Mnova MSChrom - Effortlessly analyze and report LCMS and GCMS data from a wide range of instruments."/></p>
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<h4><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwslf"><strong>Visit MestreLab Research MSChrom product page to learn more!</strong></a></h4>
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<h3><strong>MSChrom Highlights</strong></h3>
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<li><strong>Common interface</strong> to visualize your data from different vendors.</li>
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<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Opens_the_power_of_the_technique_to_all_non_expert_users_9ccef334fa.jpg" alt="Mestrelab Research: Mnova MSChrom - Opens the power of the technique to all non-expert users."/></p>
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<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Sample_2_and_blank_1_used_to_apply_MS_Background_Subtraction_and_the_result_3_6a554048a8.jpg" alt="Mestrelab Research: Mnova MSChrom - Sample, 2, and blank, 1, used to apply MS Background Subtraction and the result, 3."/></p>
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<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Chromatographic_Peak_Detection_Settings_panel_and_Blind_Regions_table_displayed_after_peak_picking_9f4b2b6def.jpg" alt="Mestrelab Research: Mnova MSChrom - Chromatographic Peak Detection Settings panel and Blind Regions table displayed after peak picking process and applying two blind regions on the chromatogram."/></p>
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<li>Manually co-add mass spectra, and seamlessly analyze and report NMR and MS data together in the same document</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Combine_NMR_and_LC_MS_or_GC_MS_Data_in_the_Same_Document_a575d33699.jpg" alt="Mestrelab Research: Mnova MSChrom - Combine NMR and LC-MS or GC-MS Data in the Same Document."/></p>
<h4><strong>Effortlessly Generate EMC/EIC, UV Traces, and UV Spectra</strong></h4>
<ul>
<li>Create Extracted Mass/Ion Chromatograms (EMC/EIC) within a specified mass range or at a particular m/z value.</li>
<li>Generate UV Traces effortlessly by selecting a wavelength from a DAD trace.</li>
<li>Easily extract UV spectra at chosen retention times from a PDA total absorbance chromatogram.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Effortlessly_Generate_EMC_EIC_UV_Traces_and_UV_Spectra_e80492edfa.jpg" alt="Mestrelab Research: Mnova MSChrom - Effortlessly Generate EMC/EIC, UV Traces, and UV Spectra."/></p>
<h4><strong>Automatic Molecule Matching for Structure Confirmation</strong></h4>
<ul>
<li>Beyond its extensive NMR structure confirmation tools within the NMR plugin, Mnova MSChrom introduces the molecular match feature, an invaluable resource for verifying structures through LC/GC/MS analysis.</li>
<li>This functionality is exceptionally swift and user-friendly, ensuring accessibility for all users, including those new to the field.</li>
<li>Import chemical structures and let the software automatically confirm matches with your experimental data. Customize match criteria by selecting adducts, losses, mass accuracy, score thresholds, etc.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Automatic_Molecule_Matching_for_Structure_Confirmation_04d66572d1.jpg" alt="Mestrelab Research: Mnova MSChrom - Automatic Molecule Matching for Structure Confirmation."/></p>
<h4><strong>Isotope Cluster Prediction for Elemental Composition Verification</strong></h4>
<ul>
<li>The feature enables users to propose one or multiple molecular formulas and anticipate their mass peaks using a predefined list of adducts or losses.</li>
<li>Mnova MSChrom generates a list of molecular ion and isotopic peaks, automatically aligning them with experimental peaks, if present.</li>
<li>Customize the display by choosing the desired prediction, along with the corresponding adduct or loss, for comparison on the spectrum.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Isotope_Cluster_Prediction_for_Elemental_Composition_Verification_7f75f9d6c3.jpg" alt="Mestrelab Research: Mnova MSChrom - Isotope Cluster Prediction for Elemental Composition Verification."/></p>
<h3><strong>Mnova MSChrom Market and Users</strong></h3>
<ul>
<li>Teaching MS and Chromatography to chemistry departments</li>
<li>Research in organic, medicinal and environmental chemistry</li>
<li>Quality control in chemical and pharmaceutical companies</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_users_507a260da1.jpg" alt="Mestrelab Research: Mnova MSChrom users."/></p>
<h3><strong>Frequently Asked Questions</strong></h3>
<h5><strong>How can I know if my data is compatible with Mnova?</strong></h5>
<p><em>Mnova MS supports most of the different MSChrom data formats. You can check it on the MSChrom supported format table <a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gs6"><strong>here</strong></a>. Please let us know if your MSChrom data format is not in the list.</em></p>
<h5><strong>How much does the MSChrom module cost?</strong></h5>
<p><em>You can find the cost of this module in our online store. You can also check out for any combo option if you have or you need Mnova NMR. For any questions about pricing you can always contact us directly at <strong>sales@mestrelab.com</strong></em></p>
<h5><strong>I have Mnova NMR and I am wondering if I could add my MS data to my NMR reports.</strong></h5>
<p><em>Yes. You can open NMR and MS data in the same document, and cut/paste the MSChrom display to the same page of NMR data if needed. Or you can create a display template to automatically format the reports.</em></p>
<h5><strong>Can I use my MSChrom data for verification purposes?</strong></h5>
<p><em>Yes. Run Molecule Match in Mnova MSChrom to verify the elemental composition automatically, or run Mnova Verify to verify a proposed structure against your MS data (Mnova Verify needs a separate license).</em></p>
<h5><strong>Can I use it to process my High Resolution MSChrom data?</strong></h5>
<p><em>Yes. Both high resolution and low resolution MS data can be used by Mnova MSChrom. Just make sure you set the proper mass tolerance parameters when you do Molecular Match.</em></p>
<h5><strong>Can I try Mnova MSChrom?</strong></h5>
<p><em>Yes, you can download a 45-day trial license of any of our products. The Mnova MSChrom module is included within the main Mnova installer. Download Mnova and try it now!</em></p>
<h3><strong>Case Studies</strong></h3>
<h4><strong>Automated analysis and reporting LC/MS and NMR together for compound registration – A case study</strong></h4>
<p>A pharma company does quality control of their compounds using both NMR and LC/MS before registration, and generates the analysis reports in their own format. Based on their requirement, we developed a Mnova script (R_NMR_MS.qs) that does all of this automatically.</p>
<blockquote>
<p><a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gs9"><strong>read more</strong></a></p>
</blockquote>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mnova_MS_Chrom_Automated_analysis_and_reporting_LC_MS_and_NMR_together_for_compound_registration_A_case_study_8003aab1ff.jpg" alt="Mestrelab Research: Mnova MSChrom - Automated analysis and reporting LC-MS and NMR together for compound registration – A case study."/></p>


Mestrelab Mnova Gears – Chrom Best Method software

Chrom Best Method is a vendor agnostic tool that can seamlessly screen and compare several chromatographic methods, then suggest the one that is more likely to yield a pure compound.

<h3><strong>Automated solution for selection of the optimal separation method</strong></h3>
<p>Data processing and comparison between different chromatographic methods can quickly form a bottleneck when large amounts of data is generated, particularly when multiple different instruments are involved.</p>
<p><strong>Chrom Best Method</strong> is a vendor-agnostic tool that can seamlessly <strong>screen and compare several chromatographic methods</strong>, then suggest the one that is more likely to yield a pure compound. Chrom Best Method <strong>automates LC-MS data processing</strong>, <strong>target and impurity identification</strong>, <strong>method scoring</strong>, and <strong>report generation</strong>, to provide quick, smart, and robust answers, whilst still allowing for full review and overriding of results to accommodate users’ needs.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_Find_the_best_separation_conditions_for_your_compounds_with_Chrom_Best_Method_7d0d3f9805.jpg" alt="Mestrelab Research: Save time and money – find the best separation conditions for your compounds with Chrom Best Method!"/></p>
<blockquote>
<h3><a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskj"><strong>Visit MestreLab Research Mnova Gears – Chrom Best Method product page to learn more!</strong></a></h3>
</blockquote>
<h3><strong>Chrom Best Method Benefits</strong></h3>
<ul>
<li>Effective, <strong>vendor-neutral analysis and comparison of your LC-MS data from different instruments</strong> in one software package.</li>
<li>Seamless <strong>evaluation of several methods</strong> for many targets in a single run, which accommodates <strong>HT experimentation</strong>.</li>
<li>Meaningful <strong>method scores</strong> based on your criteria, preferences, and operational requirements.</li>
<li>Substantial <strong>reduction in the time spent</strong> on manual analysis and creation of reports.</li>
<li>Effective <strong>result visualization and interpretation</strong>, enabling quick and confident decision making.</li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_2_8cff8a724b.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Best Method software"/></p>
<h3><strong>Chrom Best Method Features</strong></h3>
<ul>
<li><strong>Automated data preparation, analysis, and reporting of results</strong></li>
<li>Comprehensive <strong>method scoring</strong> that generates meaningful results</li>
<li>Powerful target <strong>peak assignment options</strong> and <strong>detection of impurities</strong></li>
<li><strong>Multiple ways to provide target information</strong> (using a structure, dataset file name, mapping file, or parameters)</li>
<li><strong>Flexible ion matching and analysis options</strong> that fit multiple-use cases</li>
<li>Optimized <strong>algorithm for chiral screening</strong></li>
<li>Possibility to <strong>screen methods on different targets in a single run</strong></li>
<li><strong>Manual review</strong> by exception of scoring and <strong>ability to override results</strong></li>
</ul>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_ccc0c0e0ad.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Best Method software."/></p>
<h3><strong>Purification Workflow</strong></h3>
<h4><strong>More Automation</strong></h4>
<p>Looking for an enterprise-level solution for improving your purification and data management procedures? Check the <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskm"><strong>Fraction Analysis</strong></a> and <a href="http://www2.mestrelab.com/l/271522/2024-03-25/3nwskq"><strong>Quality Control</strong></a> bricks that also run in full automation with Mgears. You have the complete flexibility to combine and adapt these solutions to your standard procedures to reap even more benefits to your organization.</p>
<p><a href="http://www2.mestrelab.com/l/271522/2024-04-10/3p2gsh"><strong>Contact us</strong></a> for more information.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Mestrelab_Mnova_Gears_Chrom_Best_Method_software_4_f25f63daa7.jpg" alt="Mestrelab Research: Mestrelab Mnova Gears – Chrom Best Method software"/></p>
<h3><strong>Markets</strong></h3>
<p>Academic, Government &amp; Industrial</p>
<h4><strong>Who should be using Chrom Best Method?</strong></h4>
<p>Organic chemists, analysts, QC experts, and researchers using quantitative chromatographic methods for quality control, concentration/purity determination, or monitoring/optimization of reactions in one of the following markets and applications:</p>
<ul>
<li><p>Pharmaceutical / Drug development industry</p>
</li>
<li><p>Food &amp; Beverage industries</p>
</li>
<li><p>Personal care and Cosmetics</p>
</li>
<li><p>Fine chemical synthesis industries</p>
</li>
<li><p>Polymer industries</p>
</li>
<li><p>Academic research laboratories</p>
</li>
<li><p>Contract Research Organizations (CROs) offering purification services</p>
</li>
<li><p>Compound purification for subsequent use in studies or commercialization</p>
</li>
<li><p>Isolation of unknown impurities in finished products, natural products, or in the environment for structural disclosure, study, etc.</p>
</li>
<li><p>Chiral separation to remove unwanted enantiomers obtained during organic synthesis</p>
</li>
</ul>


Products focused on GC/MSD distributed by SciY/Mestrelab Research - page 1

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