Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 5th August 2024? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!
<blockquote>
<h4>👉 <a href="https://lcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS AND RELATED TECHNIQUES</a></h4>
</blockquote>
<blockquote>
👉 Need info about different analytical techniques? Peek into <a href="https://gcms.labrulez.com/library">LabRulezGCMS</a> or <a href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.
</blockquote>
This week we bring to you applications, brochures and specifications from Agilent Technologies, Shimadzu, Metrohm, Thermo Fisher Scientific, and Waters Corporation!
<h4>1. Shimadzu: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/IVDR_White_Paper_2024_Shimadzu_737d95b5fb.pdf">How Shimadzu is simplifying your compliance workload for the new IVD regulation!</a></h4>
<ul>
<li>Technical Note</li>
</ul>
What is the New EU In Vitro Diagnostic Regulation (IVDR)?
New In Vitro Diagnostic Medical Device Regulation (IVDR) (EU) 2017/746 was published in EU Official Journal in May 2017 in order to ensure a high level of safety and health whilst supporting innovation. It applies from 26 May 2022 and replaced the previous IVD Directive (98/79/EC). This regulation set rules for in vitro diagnostic devices such as reagent, calibrator, kit, instrument, and software intended by the manufacturer to be used for diagnostic purposes.
IVDR retains some concepts of IVD Directive such as CE marking or essential requirements (under IVDR called “general safety and performance requirements”). As in the past, the manufacturers have to demonstrate that they and their devices meet the requirements through conformity assessment procedure.
Different from IVD Directive, however, IVDR introduced the riskbased classification (Figure 1). Under IVDR devices are classified in four: The devices with highest risks are classified in class D. The class A devices have low risks and include products for general laboratory use, accessories which possess no critical characteristics.
<h4>2. Shimadzu: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/LCMS_157_Determination_of_30_PFAS_Seafood_LCMS_8060_NX_060524_a44e3a68b5.pdf">Determination of 30 PFAS in Seafood by Liquid Chromatography Triple Quadrupole Mass Spectrometry (LC-MS/MS)</a></h4>
<ul>
<li>Application</li>
</ul>
User Benefits
<ul>
<li>Validated method for 30 PFAS in seafood (shrimp) meeting all criteria of AOAC SMPR 2023.003</li>
<li>High precision, excellent recovery, low Limit of Quantification (LOQ)</li>
<li>Simple and rapid extraction using QuEChERS</li>
</ul>
Introduction: Per-and polyfluorinated substances (PFAS) are a diverse group of man-made chemicals used in numerous products since the 1950s. PFAS can enter the food supply by contact in environmentally contaminated areas, during food processing, or exposure to packaging. Because PFAS have been linked to serious health effects, accurate methodology is needed. In this application news, we describe a single laboratory validation study with a rapid extraction of low concentrations of 30 PFAS in shrimp using the QuEChERS technique followed by analysis using the Shimadzu Nexera Liquid Chromatograph coupled to a Shimadzu LCMS-8060NX triple quadrupole mass spectrometer (Figure 1). 
We optimized the chromatography and instrument operating parameters to achieve excellent peak shape, separation, and sensitivity. Sensitivity was improved for 4 PFAS, PFOA, PFHxS, PFNA, and PFOS.
In this study, we spiked samples at three concentrations in triplicate. For greater accuracy, standards were matrixmatched and extracted and spikes were quantified using the isotope dilution technique. Recovery and precision were compared to the requirements of AOAC SMPR 2023.003. In addition, we determined the Limit of Quantitation (LOQ) as the lowest concentration meeting accuracy and precision, ion ratio, retention time, and signal-to-noise ratio criteria of the qualifier ion. All recovery, precision, and LOQ’s met the acceptance criteria of the SMPR. The target analytes, their acronym, chemical abstract number, and experimentally determined LOQ are shown in Table 1.
Conclusion: The Shimadzu LCMS-8060NX Triple Quadrupole Mass Spectrometer coupled with a Shimadzu Nexera Liquid Chromatograph was used in a single laboratory study to measure 30 PFAS compounds in a shrimp matrix and compared to criteria set by AOAC SMPR 2023.003. Chromatography conditions and the mass spectrometer were optimized to achieve excellent separation of all analytes, baseline resolution between linear and branched isomers, and a two-minute separation between PFOS and potentially interfering cholic acids. 
Precision and recovery and the experimentally determined LOQ are well within the requirements of the SMPR.
<h4>3. Agilent Technologies: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/technical_overview_lc_ms_intelligence_5994_7430en_agilent_b00bf96408.pdf">Boost Efficiency and Productivity with Instrument Intelligence and Workflow Automation</a></h4>
<ul>
<li>Technical Note</li>
</ul>
Introduction: Ever-increasing pressure for laboratories to minimize operating costs while maximizing output demands innovative approaches to their daily work. Recent developments in artificial intelligence (AI) and automation can help to alleviate this growing burden. The goal is to get technology to contribute more and more to day-to-day operations by reducing errors and ensuring consistent high-quality data generation. For workflows using Agilent LC/TQ and LC/(Q-)TOF instruments, this goal is becoming a reality.
The latest generation of Agilent LC/TQ and LC/(Q-)TOF instruments offers a suite of intelligent automation features to keep the instruments at peak performance. SWARM autotune allows instruments to be tuned for specific applications and desired performance. Auto- and check tunes can be scheduled to run during downtime so that the instruments are always ready to go. Instrument status is actively monitored using Early Maintenance Feedback (EMF) with constant feedback so that users can anticipate and plan for maintenance. Data are actively examined to ensure high quality. And, if data-related issues are suspected, Intelligent Reflex reinjection workflows automatically work to correct the situation. The culmination of these instrument intelligence features reduces errors, rework, and manual intervention—boosting laboratory efficiency and productivity.
Conclusion: Agilent LC/TQ and LC/(Q-)TOF instruments include numerous intelligence and workflow automation features to boost productivity and efficiency of demanding routine analysis applications. These intelligence features:
<ul>
<li>Maximize instrument performance and analytical sensitivity (application-based SWARM autotune)</li>
<li>Minimize downtime (early maintenance feedback and scheduled tuning)</li>
<li>Maximize sample throughput (intelligent reflex and fast screening workflows) </li>
<li>Ensure that injected samples do not require repeat work(intelligent reflex carryover detection and above calibration range workflows)</li>
<li>Improve sample characterization (intelligent reflex targeted MS/MS confirmation and iterative MS/MS workflows)</li>
</ul>
<h4>4. Agilent Technologies: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_peptide_impurity_two_dimensional_liquid_chromatograhy_5994_7654en_agilent_e71c92f265.pdf">Confirmation of Peptide-Related Impurity Intact Mass Using Agilent 1290 Infinity II Bio 2D-LC and InfinityLab LC/MSD XT</a></h4>
<ul>
<li>Application</li>
</ul>
Abstract: This application note presents the analysis of peptide-related impurities for Semaglutide using an Agilent 1290 Infinity II bio 2D-LC and an Agilent InfinityLab LC/MSD XT system. Peptide-related impurities are challenging to separate from peptide-active pharmaceutical ingredients due to their structural diversity and relatively large molecular weights. To address this challenge, an Agilent AdvanceBio Peptide Plus column, which is stable under high-concentration acidic conditions, was used to achieve good separation of Semaglutide impurities. A solvent system compatible with mass spectrometry (MS) was used with the 1290 Infinity II bio 2D-LC and InfinityLab LC/MSD XT, enabling the acquisition of MS spectra. The deconvolution feature in Agilent OpenLab CDS software, version 2.8, facilitated the easy determination of molecular weights for impurity peaks analyzed by two-dimensional liquid chromatography (2D-LC).
Conclusion: Generally, difficult-to-separate peptide-related impurities can benefit from improved resolution through optimizing the concentration of acidic modifiers and fine-tuning the column performance. However, confirming the molecular weight of impurities can be challenging due to mobile phases not being suitable for MS analysis. In this application note, a stability indicating test for Semaglutide demonstrated efficient transition to LC conditions compatible with MS analysis using the Agilent InfinityLab multiple heart-cutting valve feature of an Agilent 1290 Infinity II bio 2D-LC. An Agilent InfinityLab LC/MSD XT exhibited the sensitivity to confirm MS spectra, even when analyzing impurities at low concentrations in the second dimension, and the deconvolution feature of Agilent OpenLab CDS software, version 2.8, facilitated easy confirmation of accurate molecular weights. Based on these results, it is anticipated that this method will provide foundational data for the management of peptide-related impurities not only for formulation compatibility but also for stability studies.
<h4>5. Thermo Fisher Scientific: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/fl_002789_ccs_dnapac_rp_columns_fl002789_en_6747763b83.pdf">Revolutionize your oligonucleotide analysis with game-changing DNAPac RP columns</a></h4>
<ul>
<li>Other</li>
</ul>
The semi-preparative format – ideal for nucleic acid purification
Product features
<ul>
<li>Designed for ion-pair reversed-phase (IP-RP) LC and LC/MS separations of both single-stranded oligonucleotides and double-stranded nucleic acids</li>
<li>Unique selectivity of the DNAPac RP chemistry, now available for puriﬁcation</li>
<li>Bioinert hardware to eliminate analyte adsorption and avoid the need for column passivation</li>
<li>Wide operating pH range and high-temperature stability (up to 110 °C)</li>
<li>High resolution and high throughput</li>
</ul>
<h4>6. Thermo Fisher Scientific: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/fl_22070_dnapac_dnaswift_oligonucleotide_fl22070_en_99e4d8f460.pdf">Thermo Scientific DNAPac columns - Ultra-high resolution oligonucleotide separation</a></h4>
<ul>
<li>Other
</li>
<li>Thermo Scientiﬁc™ DNAPac™ PA200 and DNAPac™ PA200RS Columns oﬀer the highest resolution charge based oligonucleotide separations. These anion-exchange columns provide unsurpassed resolution of full length from n–1, n+1 (and other failure sequences). 
</li>
<li>Thermo Scientiﬁc™ DNAPac™ RP (U)HPLC Columns are high-throughput, high-resolution columns designed for ion-pair reversed-phase separations. They are compatible with LC-MS, have long-lasting polymeric columns, and can operate up to pH 14. They also have temperature stability up to 110 °C. These columns can easily resolve both small polynucleotides and large dsDNA fragments up to 10,000 bp due to pores varying from 50-2000Å. Now available in semi-preparative format.
</li>
<li>Thermo Scientiﬁc™ DNASwift™ SAX-1S Monolith Column provide high loading capacity for easy laboratory scale charge-based puriﬁcation of oligonucleotide samples.
</li>
</ul>
<h4>7. Waters Corporation: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/fl_22070_dnapac_dnaswift_oligonucleotide_fl22070_en_99e4d8f460.pdf">VISUALIZATION AND QUANTIFICATION OF DRUG/METABOLITES BY SENSITIVE AND FAST TARGETED DESI IMAGING ON TQ SYSTEM</a></h4>
<ul>
<li>Poster / <a href="https://lcms.labrulez.com/events/568">ASMS 2024</a></li>
</ul>
INTRODUCTION: Mass spectrometry (MS) coupled to liquid chromatography (LC) has been typically used for drug metabolism and pharmacokinetics (DMPK) studies. However, tissues are homogenised and therefore the molecular localisation is lost.
Desorption electrospray ionization (DESI) mass spectrometry imaging (MSI) has proven to successfully map and independently quantify small molecules without radioactive labelling. Including small pharmaceutical molecules, as well as endogenous metabolites directly from tissue without the need of sample preparation after sectioning.
Tandem quadrupole (TQ) MS are renowned for their sensitivity and specificity in targeted applications using Multiple reaction monitoring (MRM) mode of acquisition.
Here, we used a commercial central nervous system (CNS) active drug named pitolisant that treats narcolepsy. It was dosed at pharmacological level and no observed adverse effect level (NOAEL) to show the distribution of the drug and its main metabolite in different organs such as liver and brain using the sensitive and fast DESI TQ system.
CONCLUSION
<ul>
<li>Pitolisant and its metabolites were detected sub 0.1 ng when spotted onto tissue section, demonstrating the high sensitivity and specificity of targeted MRM MS Imaging workflow.</li>
<li>A highly flexibility workflow is evidenced allowing high speed DESI MSI experiments with no compromise in sensitivity or including more MRM transitions to map biomarkers as well as drug.</li>
<li>Pitolisant and its oxidized metabolite were easily detected at pharmacological dose, illustrating the different distributions in the liver and brain murine tissue sections, information that wouldn’t be discovered by traditional DMPK studies.</li>
<li>MSI quantification workflow is demonstrated with the in-house MicroApp MSI Quantify.</li>
</ul>
<h4>8. Waters Corporation: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/2024_asms_claude_q_tof_ae3ec65164.pdf">EVALUATION OF DESI MOUNTED ON Q-TOF AND TQ MASS SPECTROMETERS TO IMAGE PFAS COMPOUNDS IN DIFFERENT MATRICES</a></h4>
<ul>
<li>Poster / <a href="https://lcms.labrulez.com/events/568">ASMS 2024</a></li>
</ul>
INTRODUCTION: Per- and polyfluoroalkyl substances (PFAS) are a well- known group of chemicals that have a variety of commercial and consumer uses. They have been found to be highly persistent and can accumulate in humans, animals and the environment.
Traditionally, analysis of PFAS has focused on determination with LC-MS/MS. Often laborious SPE techniques are required before analysis of solid matrices, such as food, plants or animal tissue to assess exposure routes. Furthermore, samples are homogenized, and therefore the information of where the PFAS accumulate is not available.
Here we evaluate mass spectrometry imaging (MSI) to detect PFAS directly from sample surfaces. Figure 5. Multiple conformations of N-EtFOSAA and corresponding spe- cific drift time ion images of the dilution series. Analyzed using SE- LECT SERIES Cyclic IMS MS in IMS mode . A desorption electrospray ionization (DESI) source combined with two types of Q-Tof mass spectrometers operating in full scan MS (with and without, and a high performance tandem quadrupole mass spectrometer operating in targeted multiple reaction monitoring (MRM) mode were used to evaluate limits of detection (LODs) of several PFAS compounds.
CONCLUSION
<ul>
<li>61% and 55% of the PFAS compounds were detected as low as 10 ng/mL spotted on tissue when analyzed by negative mode DESI in discovery full scan MS acquisition mode.</li>
<li>The targeted MRM acquisition mode on the DESI XS Xevo TQ Absolute MS is the most sensitive system with 77% of the PFAS compounds detected as low as 10 ng/mL spotted on tissue.</li>
<li>PFAS compounds have a different ion mobility, with faster arrival time in the gas phase, allowing differential selection and a decrease of interference signal.</li>
<li>Different conformations of several PFAS were detected by ion mobility with only a single pass in the cyclic device.</li>
<li>Distinct distributions of PFAS in the seed and root of contaminated PFAS lentils were demonstrated.</li>
</ul>
<h4>9. Metrohm: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_eis_009_download_1f476a3249.pdf">Mott-Schottky Analysis - Using EIS for semiconductor applications</a></h4>
<ul>
<li>Application</li>
</ul>
Using EIS for semiconductor applications: Semiconductors are intrinsic to modern life, but they stand to play an even greater role in the coming energy transition. Several techniques are employed in the pursuit of improved materials for energy production and storage. One particularly popular method for studying the electronic properties of potential new semiconducting materials is MottSchottky Analysis. The technique can be best understood as an extension of electrochemical impedance spectroscopy (EIS). By performing EIS at a range of different DC bias or offset potentials, the reciprocal of the square capacitance can be derived from the data and then plotted against the DC offset itself, producing a so-called Mott-Schottky Plot. From such a plot, critical parameters such as the carrier concentration, the doping profile, and the flatband potential can be conveniently extracted. This technique is popular across different fields, as it is versatile, non-destructive, and relatively fast. Compared to other options, Mott-Schottky Analysis also requires relatively little specialist equipment. This Application Note presents an example of MottSchottky measurement on a popular semiconducting material using VIONIC powered by INTELLO.
CONCLUSIONS: In this Application Note, an example Mott-Schottky measurement is shown using VIONIC powered by INTELLO. The flatband potential and doping density have been calculated using NOVA and are comparable to values for this type of sample found in the literature.

News from LabRulezLCMS Library - Week 32, 2024

Our Library never stops expanding. What are the most recent contributions to LabRulezICPMS Library in the week 32, 2024? Check out new documents from the field of spectroscopy, especially ICP/MS techniques!
<blockquote>
<h4>👉 <a href="https://icpms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT ICPMS AND RELATED TECHNIQUES</a></h4>
</blockquote>
<blockquote>
👉 Need info about different analytical techniques? Peek into <a href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a href="https://gcms.labrulez.com/library">LabRulezGCMS</a> libraries.
</blockquote>
<h4>1. Metrohm: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Metrohm_OMNIS_NIRS_An_efficiency_boost_for_your_706048fea4.pdf">OMNIS NIRS: An efficiency boost for your laboratory</a></h4>
<ul>
<li>Technical note</li>
</ul>
Routine lab analysis – simplified with OMNIS NIRS
Near-infrared spectroscopy (NIRS) is an analytical technique used to determine multiple parameters in samples quickly without requiring any chemicals. Determinations can be performed in liquids, pastes, and solids with this non-destructive method.
Many industries benefit from using NIRS in their laboratory workflows. Time and cost savings are two of the most convincing arguments for adopting NIRS in the laboratory. It is also easy to use, even for non-technical operators.
This White Paper discusses the concept and benefits of NIR spectroscopy, supplemented with the use of the Metrohm NIR solution, OMNIS NIRS, in several real-life laboratory application examples. Applications from the petrochemical, food and beverage, semiconductor, and** pharmaceutical industries** are used to demonstrate the unique functionalities of OMNIS NIRS in different situations.
SUMMARY
With OMNIS NIRS, users get a flexible, modular analytical solution which is suitable for many industries. Unique functionalities include:
<ul>
<li>automatic model development (OMD)</li>
<li>a high measurement speed</li>
<li>the possibility to recognize sample insertion and removal</li>
<li>sophisticated temperature control</li>
<li>the ability to combine different analytical technologies from a single manufacturer - even in an automated system</li>
</ul>
Boost the efficiency of your laboratory with OMNIS NIRS.
<h4>2. Thermo Fisher Scientific: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_002821_tea_icap_ms_icap_tqe_industrial_an002821_em_en_b60acdccc6.pdf">Analysis of process water from hydrogen fuel cells using triple quadrupole inductively coupled plasma mass spectrometry (ICP-MS)</a></h4>
<ul>
<li>Application</li>
</ul>
Goal: To demonstrate the analysis of process water from hydrogen fuel cells for inorganic trace contaminants with high sensitivity and accuracy using triple quadrupole ICP-MS.
Keywords: Fluorine, fuel cell, high resolution, ICP-MS, KED, PEM, process water, triple quadrupole, TQ-O2 mode
Conclusions: The iCAP TQe ICP-MS was employed to analyze 53 elements including fluorine in process water derived from hydrogen fuel cells. Among the analytes, several critical interferences can cause unexpected bias, and these were investigated closely for effective and complete removal by means of selective collision / reaction cell reactions with oxygen. This study also included the development of a method for the analysis of fluorine, generally only possible in an indirect measurement. This analytical method was rigorously tested, and the results obtained clearly demonstrate the fowling analytical advantages:
<ul>
<li>The iCAP TQe ICP-MS operated in TQ-O2 and He KED modes allowed the analysis of 53 elements in relevant sample matrices over a wide concentration range. For minor elements, the method was tested over 4 orders of magnitude (from 0.01 to 100 µg·L-1), whereas major elements were tested between 1 to 100 µg·L-1.</li>
<li>Using a high throughput analysis approach, with a new autosampler equipped with a Step Ahead feature for minimizing total analysis time, all elements relevant for the development of hydrogen fuel cell technology could be measured accurately with low detection limits.</li>
<li>The use of TQ-O₂ mode provided advanced performance for eliminating the polyatomic interferences of phosphorus, sulfur, silver, and cadmium in the simulated hydrogen fuel cell process water. This covered both polyatomic interferences as well as overlaps created by intense signals from isotopes of elements present in high concentrations.</li>
<li>The iCAP TQe ICP-MS offers the flexibility to choose high resolution for the Q1 and Q3 quadrupoles, enabling complete elimination of polyatomic interference and isobaric interferences. </li>
<li>The feasibility of fluorine analysis was demonstrated using an indirect method after complexation with barium. The iCAP TQe ICP-MS showed accurate and precise determination of fluorine as proven by the spike recovery tests performed.</li>
<li>Excellent stability performance was obtained with the iCAP TQe ICP-MS together with excellent CCV and spike recovery results over a 3-hour run without internal standard correction. This provides the advantage of avoiding potential contamination from addition of the internal standard solution.</li>
</ul>
<h4>3. Thermo Fisher Scientific: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an41218_oe_basic_inclusion_analysis_en_024ffa9f51.pdf">Iron and steel - ARL iSpark Plus Optical Emission Spectrometer</a></h4>
<ul>
<li>Application</li>
</ul>
Basic inclusion analysis
Non-metallic inclusions dramatically affect steel properties and cause process issues like nozzle clogging. The costs associated with bad steel properties, process issues or customer complaints may amount to several hundred thousand dollars every year. Controlling the formation and the modification of non-metallic inclusions has therefore become essential to the production of modern steels as demanded by today’s markets.
The Thermo Scientific ARL iSpark Plus is a high-end metal analyzer that allows precise and accurate elemental analysis of steel. It also enables ultra-fast analysis of non-metallic inclusions, enabling a steel plant to control steel quality and production process even more effectively, and considerably reduce the costs associated with unwanted inclusions.
The Basic Inclusion Analysis Spark-DAT (Spark Data Analysis and Treatment) option is the entry-level method for standard inclusion analysis in low alloy steel. It reports the amounts of some of the most common types of non-metallic inclusions together with the elemental concentrations, helping steel plants to guarantee the quality and the properties of the steel product, as well as the smooth running of the production process.
Benefits
<ul>
<li>Ultra-fast evaluation of some main inclusion types</li>
<li>Close to real-time inclusion check in up to hundreds of samples a day</li>
<li>More effective control of inclusiondependent steel properties</li>
<li>Helps reduce the number of costly issues caused by inclusions</li>
</ul>
<h4>4. Agilent Technologies: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_endangered_species_resolve_sors_5994_7593en_agilent_9a8507f587.pdf">Detection of Endangered Species Using the Agilent Resolve Raman Analyzer</a></h4>
<ul>
<li>Application</li>
</ul>
Abstract: The Agilent Resolve handheld Raman system is a versatile analyzer that can be deployed on location to identify a broad range of materials. It uses traditional surface analysis mode and through-barrier mode through Agilent&#39;s proprietary spatially offset Raman spectroscopy (SORS) technology. SORS enables samples that are concealed behind barriers such as colored and opaque plastics, paper, and highly pigmented paints and varnishes to be identified. This application note details how the Resolve Raman system can be used to detect concealed endangered species products using SORS. Data are presented that show the effectiveness of Resolve operating in traditional surface mode to distinguish ivory from a plastic substitute. Further analysis of endangered animal products using surface mode enabled the division of animal products into two broad categories: mineral-based and protein-based. Principal components analysis (PCA) was used to further differentiate the protein-based samples, which included pangolin scale, rhino horn, dried seahorse, and totoaba fish bladder, based on their spectral differences.
Conclusion: The Agilent Resolve handheld Raman analyzer includes various spectral libraries that enable the identification of a broad range of chemicals and materials. This study has shown the application of the instrument and the SORS technique for the detection of endangered animal species. Using a combination of conventional surface and through-barrier modes of analysis, Raman spectroscopy and SORS technology can be used to:
<ul>
<li>Identify ivory through layers of paint and varnish.</li>
<li>Differentiate plastic substitute materials from authentic ivory and bone.</li>
<li>Distinguish between mineral-based animal products, such as ivory and armadillo scale, from protein-based animal products, such as rhino horn and pangolin scales.</li>
</ul>
The simple-to-use Resolve handheld Raman analyzer with SORS capability can provide complimentary data to help detect and identify endangered animal-derived samples.
<h4>5. Agilent Technologies: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_raw_materials_synthetic_peptide_production_vaya_5994_7610en_agilent_b26123385c.pdf">Verification of Raw Materials for Synthetic Peptide Production with the Agilent Vaya Raman System</a></h4>
<ul>
<li>Application</li>
</ul>
Abstract: Advancements in the manufacturing technology of peptide drug products have enabled large-scale synthetic peptide production, producing high-purity synthetic peptides in bulk. The widespread demand for glucagon-like peptide receptor agonists (GLP-1 RAs) has put pressure on synthetic peptide manufacturing capacity and revealed the need for efficient and scalable tools. The Agilent Vaya Raman raw material identity verification system enables uniquely efficient raw material verification due to its through-container identification capabilities. This application note showcases Vaya&#39;s successful through-container identification and differentiation of key building blocks for synthetic peptide manufacturing: fluorenylmethoxycarbonyl (Fmoc)-protected amino acids.
Conclusion: The increasing demand for peptide biologics, such as GLP-1 receptor agonists, is expected to continue growing and outpacing current manufacturing capacity. To effectively meet demand, scalable solutions like the Agilent Vaya Raman raw material identity verification system introduce efficiencies to avoid bottlenecks that could be faced in raw material identification and regulatory-enforced verification. Additionally, the Vaya&#39;s ability to perform nondestructive, noninvasive identification ensures that raw materials are transferred expediently to production while preserving their integrity.

News from LabRulezICPMS - Library Week 32, 2024

A University of Texas at Arlington chemist has been honored for his significant contributions to separation science.
Kevin Schug, the Shimadzu Distinguished Professor of Analytical Chemistry, was named recipient of the 2024 Silver Jubilee Medal by the Chromatography Society, a United Kingdom-based organization with worldwide membership. The Silver Jubilee Medal recognizes up-and-coming researchers who have made major use of separation science in their own field or those who have made important contributions to a particular area of separation science. The award was created in 1982 to celebrate the society’s 25th anniversary.
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/The_University_Of_Texas_at_Arlington_UTA_chemist_acclaimed_as_up_and_coming_scientist_Schug_9ca45754bb.jpg" alt="The University Of Texas at Arlington: Kevin Schug, the Shimadzu Distinguished Professor of Analytical Chemistry."/>
“I know many prominent separation scientists who have been recognized by this medal in the past. I am humbled and honored to be among them,” Schug said. “I understand that I was selected due to my wide range of use and promotion of gas and liquid separations. I credit a lot of current and past students for their contributions to that effort. I must also acknowledge the critical role that industrial partnerships have played.”
Rasika Dias, professor and chair of the UTA Department of Chemistry and Biochemistry, said Schug is deserving of the accolade.
“In a relatively brief period of time, he has established himself as one of the top separation scientists in the world,” he said.
One area of Schug’s research noted by the society is his work with vacuum ultraviolet (VUV) detection for gas chromatography. The VUV detector is made by a Texas company, VUV Analytics Inc.
“VUV Analytics approached me in 2009 to help evaluate and demonstrate the potential of their technology,” Schug said. “This company has since grown, and the technology has been adapted by many companies, particularly in the petrochemical and pharmaceutical spaces.”
The Chromatography Society noted that Schug’s research is primarily applied to the investigation of water treatment analyses and natural products, but also extends to sustainable and environmental trace analyses. It also remarked on his extensive industrial collaborations and his role as founder of the <a href="https://shimadzuinstitute.org/centers/advanced-analytical-chemistry/">Shimadzu Center for Advanced Analytical Chemistry at UTA</a>.
Schug has been honored with numerous awards, including a <a href="https://www.uta.edu/news/news-releases/2023/07/12/two-uta-professors-selected-as-fulbright-scholars">Fulbright Distinguished Scholar Award in 2023</a>; the Calvin Giddings Award for Excellence in Education from the American Chemical Society (ACS) Division of Analytical Chemistry in 2017; Tech Titans Future University Award in 2016; Young Investigator in Separation Science Award, ACS Division of Analytical Chemistry, in 2013; CAREER Award by the National Science Foundation in 2009; and the Young Investigator Award in Analytical Chemistry, Eli Lilly and Company, in 2009.
He has also been named three times to the <a href="https://www.uta.edu/news/news-releases/2023/10/25/trio-of-uta-chemists-recognized-as-leading-lights">Top 100 Power List by The Analytical Scientist</a> (2023, 2021, 2019) and to the magazine’s Top 40 Under 40 Power List in 2014. He received the UT System Regent’s Outstanding Teaching Award in 2014 and the UTA College of Science Research Excellence Award in 2010. He was named to the UTA Academy of Distinguished Teachers in 2018.

UTA chemist acclaimed as up-and-coming scientist

The SEparation and Mass spectrometry group (SEMpre) led by Dr Andrea Gargano of the Van &#39;t Hoff Institute for Molecular Sciences has recently published two articles describing the use of advanced separation methods to study complex mixtures of peptides and proteins.
One paper, authored by PhD candidate Rick van den Hurk, describes an advanced two dimensional LC method. The other, by PhD candidate Ziran Zhai, reports on a nanoflow native ion exchange method. Both represent significant advancements to the toolbox for protein analysis.
<h4>Parallel gradients in 2DLC-HRMS analysis</h4>
Investigating the proteins in biological samples can help understand and identify diseases and improve the effectiveness of medication. To study proteins in these samples, they are typically digested into peptides and subsequently analyzed. The paper of Van den Hurk and coworkers describes the use of parallel gradients in two-dimensional liquid chromatography (LC×LC) hyphenated with high-resolution mass spectrometry (HRMS). The parallel-gradient concept omits the need for column re-equilibration and enables the use of the entire separation space. To assess its applicability to real complex samples, it was used in the analysis of a human IMR90 lung fibroblast cell line digest. There, it was able to identify significantly more proteins than the current state-of-the-art methods while using the same analysis time and at a lower solvent consumption. In general, the use of parallel-gradients achieves higher surface coverages and sensitivity at lower effective peak capacities. It allows for lower flow rates and maintains the sensitivity for low-abundant analytes.
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/University_of_Amsterdam_HIMS_Anal_Chem_Novel_MS_hyphenated_separation_methods_for_complex_mixtures_of_peptides_and_proteins_1_d9b243f9da.jpg" alt="University of Amsterdam / HIMS / Anal.Chem.: Parallel gradients in 2DLC-HRMS analysis."/>
Paper details: Rick S. van den Hurk, Bart Lagerwaard, Nathan J. Terlouw, Mingzhe Sun, Job J. Tieleman, Anniek X. Verstegen, Saer Samanipour, Bob W.J. Pirok, and Andrea F.G. Gargano: Comprehensive Two-Dimensional Liquid Chromatography–High-Resolution Mass Spectrometry for Complex Protein Digest Analysis Using Parallel Gradients. Anal. Chem. 2024, Publication date May 17, 2024. DOI: <a href="https://doi.org/10.1021/acs.analchem.4c02172">10.1021/acs.analchem.4c02172</a>
Read more: <a href="https://cast-amsterdam.org/2024/05/22/parallel-gradients-2dlc-hrms-of-complex-protein-digest/">Parallel Gradients 2DLC-HRMS of complex protein digest</a>
<h4>Nanoflow native ion exchange HRMS</h4>
Proteoforms are protein products arising from homologous genes as a result of sequence variations, alternative splicing, and post-translational modifications. They play a crucial role in a wide range of critical biological functions. The standard approach for their characterization is ‘bottom-up proteomics’ where their presence is inferred from peptides. The alternative approaches of ‘top-down’ proteomics and intact protein mass spectrometry often involve denaturing, which unfolds proteins and leads to the loss of non-covalent protein complexes. The paper of Ziran Zhai and coworkers presents a novel approach where nanoflow (250 or 500 nL min-1) strong cation exchange chromatography (SCX) is directly coupled to nano-electrospray-ionization (nESI) under native MS (nMS) conditions. Proteins were separated on packed capillary SCX columns and eluted according to their pI values by a salt-mediated pH gradient method. The low flow promoted desolvation/ionization efficiency allows for sensitive detection of low-abundant proteins and complexes. The method was successfully applied in the analysis of an E. coli cell lysate, revealing hundreds of proteins with masses up to 150 kDa. It provides a universal strategy to overcome detection limitations in native top-down proteomics.
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/University_of_Amsterdam_HIMS_Anal_Chem_Novel_MS_hyphenated_separation_methods_for_complex_mixtures_of_peptides_and_proteins_2_2040db6cf1.jpg" alt="University of Amsterdam / HIMS / Anal.Chem.: Nanoflow native ion exchange HRMS."/>
Paper details: Ziran Zhai, Despoina Mavridou, Matteo Damian, Francesco G. Mutti, Peter J. Schoenmakers, and Andrea F. G. Gargano: Characterization of Complex Proteoform Mixtures by Online Nanoflow Ion-Exchange Chromatography-Native Mass Spectrometry. Anal. Chem. 2024, publication date May 21, 2024. DOI: <a href="https://doi.org/10.1021/acs.analchem.4c01760">10.1021/acs.analchem.4c01760</a>
Read more: <a href="https://cast-amsterdam.org/2024/05/22/nanoflow-iec-hrms-to-study-complex-proteoform-mixtures/">Nanoflow IEC-HRMS to study complex proteoform mixtures</a>
<blockquote>
The SEparation and Mass spectrometry (SEMpre) group forms part of the Chemometrics &amp; Advanced Separations Team (CAST), joining Analytical Chemistry researchers Andrea Gargano, Bob Pirok and researchers from the University of Amsterdam and VU University Amsterdam. They are also part of the Centre for Analytical Sciences Amsterdam (CASA).
</blockquote>
<h5>See also</h5>
<ul>
<li><a href="https://cast-amsterdam.org/">Chemometrics and Advanced Separations Team (CAST)</a></li>
<li><a href="https://casa-lab.nl/">Centre for Analytical Sciences Amsterdam (CASA)</a></li>
</ul>

Novel MS hyphenated separation methods for complex mixtures of peptides and proteins

CHAMPAIGN, Ill. — Voids, or empty spaces, exist within matter at all scales, from the astronomical to the microscopic. In a new study, researchers used high-powered microscopy and mathematical theory to unveil nanoscale voids in three dimensions. This advancement is poised to improve the performance of many materials used in the home and in the chemical, energy and medical industries — particularly in the area of filtration.
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/University_of_Illinois_Urbana_Champaign_Fred_Zwicky_Nothing_is_everything_How_hidden_emptiness_can_define_the_usefulness_of_filtration_materials_A_new_study_by_Illinois_materials_science_064258b79b.jpg" alt="University of Illinois Urbana-Champaign / Fred Zwicky: A new study by Illinois materials science and engineering professor Qian Chen, right, and chemistry graduate student Falon Kalutantirige emphasizes the importance of nanoscale empty space in everyday materials. The image in the background, titled “Beyond Nothingness,” was produced using computational modeling and portrays a magnified surface of a water filtration membrane as a mountainous landscape, with computational data points as the starry dark universe in the background."/>
Magnification of common filters used in the home shows that, while they look like a solid piece of material with uniform holes, they are actually composed of millions of randomly oriented tiny voids that allow small particles to pass through. In some industrial applications, like water and solvent filtration, paper-thin membranes make up the barriers that separate fluids and particles. 
“The materials science community has been aware of these randomly oriented nanoscale voids within filter membranes for a while,” said Falon Kalutantirige, a University of Illinois Urbana-Champaign graduate student. “The problem was that the complex structure of the membrane as a whole — which looks like nanoscale mountain ranges when magnified — was blocking our view of the void spaces. Because we could not see them, we couldn’t fully understand how they affected filtration properties. We knew that if we could find a way to see them, we could then figure out how they work and ultimately improve filter membrane performance.”
The study, directed by Illinois <a href="https://matse.illinois.edu/">materials science and engineering</a> professor <a href="https://matse.illinois.edu/people/profile/qchen20">Qian Chen</a> and University of Wisconsin-Madison professor <a href="https://directory.engr.wisc.edu/me/Faculty/Li_Ying/">Ying Li</a>, is the first to integrate materials science and a mathematical concept called graph theory to help image and map out the random placement of these voids within filtration materials. The findings are published in the journal Nature Communications.
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/University_of_Illinois_Urbana_Champaign_Fred_Zwicky_Nothing_is_everything_How_hidden_emptiness_can_define_the_usefulness_of_filtration_materials_Chemistry_graduate_student_Falon_7fdf15678f.jpg" alt="University of Illinois Urbana-Champaign / Fred Zwicky: Chemistry graduate student Falon Kalutantirige worked with multiple technologies for this study, including transmission electron microscopy."/>
Building on a <a href="https://news.illinois.edu/view/6367/1945681133">previous study</a> that used laboratory models, the researchers said the new study focuses on far more complex membranes used in industrial applications. 
“The surfaces of the membranes we studied in this work look flat to the naked eye, but when we zoomed in using <a href="https://icpms.labrulez.com/library?instrumentationItems=98&amp;search=transmission+electron+microscopy">transmission electron microscopy</a>, electron tomography and <a href="https://icpms.labrulez.com/library?instrumentationItems=98&amp;search=atomic+force+microscopy">atomic force microscopy</a>, we could observe these voids nestled within these nanoscale mountainous landscapes that we call crumples,” said Kalutantirige, the study’s first author. 
However, the team needed a means to measure and map these features to build a quantitative predictive model and gain a more holistic picture of the membrane surfaces. 
“Mapping and measuring alone will work for materials with a regular or periodic structure, making it mathematically simple to scale up our models and predict how structural properties will influence the material’s performance,” Chen said. “But the irregularity we observed in our study pushed us to use graph theory, which gives us a mathematical way to describe this heterogeneous and messy — but practical — material.” 
Graph theory helped the team finally gain a more holistic understanding of the filter membrane structure, which led them to discover a strong correlation between the unique physical and mechanical properties of random empty space and improved filtration performance. 
“Our method is a very universal technique for describing materials,” Kalutantirige said. “Many things we use in everyday life and science are not made of materials composed of repetitive uniform structures. So, the beauty of the method, I think, is that we can capture the ‘regularness’ of irregular structures.”
The team said that this advancement will improve the effectiveness of many next-generation porous materials, such as polymers used in drug delivery.
“The title of this study hints at the concept of ‘beyond nothingness,’ and by that, we mean that these empty, void spaces are really important when it comes to developing the best filtration membranes,” Chen said. “This work is only possible with our wonderful team of collaborators. <a href="https://chbe.illinois.edu/people/profile/x2su">Xiao Su</a> helped us with the membrane performance testing. <a href="https://chemistry.illinois.edu/emad">Emad Tajkhorshid</a>, <a href="https://chbe.illinois.edu/people/profile/cms">Charles Schroeder</a> and <a href="https://chemistry.illinois.edu/jsmoore">Jeffrey Moore</a> worked with us on the synthesis and analysis of the polymer systems.”
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/University_of_Illinois_Urbana_Champaign_Falon_Kalutantirige_Nothing_is_everything_How_hidden_emptiness_can_define_the_usefulness_of_filtration_materials_This_graphic_titled_Beyond_c6390ea370.jpg" alt="University of Illinois Urbana-Champaign / Falon Kalutantirige: This graphic, titled “Beyond Nothingness,” was produced using computational modeling and portrays a highly magnified surface of a water filtration membrane as a mountainous landscape, with computational data points as the starry dark universe in the background."/>
The U.S. Department of Energy, the Air Force Office of Scientific Research and the National Science Foundation supported this research. 
Chen also is affiliated with <a href="https://chbe.illinois.edu/">chemical and biomolecular engineering</a>, <a href="https://chemistry.illinois.edu/">chemistry</a>, the <a href="https://mrl.illinois.edu/">Materials Research Laboratory</a> and the <a href="https://beckman.illinois.edu/">Beckman Institute for Advanced Science and Technology</a>.
Jinlong He from UW-Madison; Hyosung An from Chonnam National University, Korea; and Illinois researchers Lehan Yao, Stephen Cotty, Shan Zhou, and John Smith also contributed to the study.

Nothing is everything: How hidden emptiness can define the usefulness of filtration materials

Kristýna Boušová: Engineering new proteins

20th Blue Danube Symposium on Heterocycles in Chemistry

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20th Blue Danube Symposium on Heterocycles in Chemistry

Kristýna Boušová: Engineering new proteins

Nothing is everything: How hidden emptiness can define the usefulness of filtration materials

Novel MS hyphenated separation methods for complex mixtures of peptides and proteins

UTA chemist acclaimed as up-and-coming scientist

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