This study examines the combustion behavior of B4C/Bi2O3 pyrotechnic delay compositions as sustainable alternatives to conventional materials. Thermodynamic modeling and experimental testing were used to evaluate the influence of compaction pressure, particle size, and granule size on burning performance.Results showed that increased compaction reduced burning rates by lowering porosity and shifting combustion from convective to conductive mechanisms. Residue and gas analyses supported a multistage reaction pathway, demonstrating the potential of B4C/Bi2O3 formulations for environmentally improved pyrotechnic applications.<blockquote><h4>The original article</h4><h4><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c10964">Sustainable Pyrotechnics: Combustion Behavior of B4C/Bi2O3 for Delay Compositions</a></h4>Danillo F. Vianna Cantini, Vojtěch Pelikán*, Eva Schmidová, Jiří PachmanACS Omega 2026, 11, 3, 4668–4683<a target="_blank" rel="noopener noreferrer" href="https://doi.org/10.1021/acsomega.5c10964">https://doi.org/10.1021/acsomega.5c10964</a><h6>licensed under <a target="_blank" rel="noopener noreferrer" href="https://creativecommons.org/licenses/by/4.0/">CC-BY 4.0</a></h6></blockquote>Selected sections from the article follow. Formats and hyperlinks were adapted from the original.<div>Pyrotechnic delay compositions are formulations designed to create a specific delay time, determined primarily by their burning rate. These compositions are essential in timing energetic events and are used extensively in both civilian and military applications. <a href="javascript:void(0);">(1)</a> This broad usage leads to diverse motivations for studying such materials. In civilian contexts, such as mining, the focus is typically on safety and cost-effectiveness. <a href="javascript:void(0);">(2)</a> For military purposes, reliability and precision are key factors, often with stringent performance requirements. <a href="javascript:void(0);">(3)</a>Pyrotechnic delay compositions are classified based on their combustion behavior into gassy or gasless types. In confined, sealed and obturated environments, gasless compositions are favored, to avoid gas buildup. <a href="javascript:void(0);">(1,4)</a> However, in unconfined or vented systems, gassy compositions are not problematic. For example, in fireworks, where combustion gases freely dissipate, <a href="javascript:void(0);">(1)</a> or in vented housings like hand grenades or signaling devices, gassy delays are acceptable. <a href="javascript:void(0);">(5,6)</a>In gassy compositions, the burning rate is influenced by the loading (or consolidation) pressure. Hot gases generated by the chemical reaction penetrate gas channels (voids) in the material, igniting unreacted material through a process known as convective heating. As loading pressure increases, these voids are gradually reduced, which diminishes convection and subsequently lowers the burning rate. In contrast, for gasless compositions, burning is driven by conductive heating, where heat is transferred through direct particle-to-particle contact, leading to the opposite effect. <a href="javascript:void(0);">(7−9)</a>Historically, up until World War II, black powder served as the foundation for most delay elements. Nowadays, it continues to be utilized for this function and others, but on smaller scales. <a href="javascript:void(0);">(1)</a> Some more recent and traditional formulations for pyrotechnic compositions include fuels like silicon, boron, tungsten, zinc, iron, zirconium, and manganese. Examples of these are Si/Pb3O4, <a href="javascript:void(0);">(8,10)</a> B/BaCrO4 <a href="javascript:void(0);">(8)</a>, W/BaCrO4/KClO4, <a href="javascript:void(0);">(5,6,11)</a> Zn/PbO2, <a href="javascript:void(0);">(12)</a> Fe/BaO2, <a href="javascript:void(0);">(13)</a> Zr/KClO4, <a href="javascript:void(0);">(8)</a> and Mn/PbCrO4/BaCrO4. <a href="javascript:void(0);">(14)</a>Currently, researchers are actively developing several new formulations for pyrotechnic delays. One of the main motivations for this is the need to transform these compositions into “greener” ones. <a href="javascript:void(0);">(1,2)</a> This means that compositions that could cause problems for the environment or human health should be avoided. To achieve this sustainability, the identification and replacement of known or potentially harmful, toxic, and carcinogenic compounds is vital. <a href="javascript:void(0);">(10)</a> Heavy metals, persistent organic pollutants, toxic gases, volatile organic compounds and known causers of human health problems are examples of such substances to be removed. <a href="javascript:void(0);">(2,5,15)</a>Specifically, there are several attempts to replace lead, barium, chromates, and perchlorates. <a href="javascript:void(0);">(15)</a> The reason is that most of the established delay formulations used today contain these substances. <a href="javascript:void(0);">(2,5)</a> Lead, barium and chromium (contained in chromates) are heavy metals and are known to cause serious health problems in human, specially to nervous, cardiovascular and respiratory systems. <a href="javascript:void(0);">(5,16)</a> Perchlorates are well-documented substances and are used in various pyrotechnic applications. However, they are widely recognized as contributors to thyroid issues. <a href="javascript:void(0);">(5)</a>From the above, it is clear that modern strategies in pyrotechnics are increasingly focused on developing new materials that prioritize both efficiency and sustainability. This shift imposes numerous restrictions, meaning that formulations must be designed with precise planning and thorough investigation to meet both performance and environmental standards.Boron could be considered the ideal fuel for pyrotechnic reactions due to its high energy content. However, it presents combustion issues for its limited reactivity due to boron oxide layer and boron agglomerates formation upon heating. <a href="javascript:void(0);">(17)</a> The boron oxide layer acts as a barrier, hindering oxygen (O) diffusion and consequently limiting the oxidation of boron. <a href="javascript:void(0);">(18)</a>Boron carbide (B4C) is a natural candidate for combustion processes due to its lower ignition point, which is attributed to its higher reactivity. This reactivity stems from the diffusion of carbon (C) particles, which oxidize into gaseous products. These gaseous products create diffusion channels that penetrate the boron oxide layer, breaking down the layer and agglomerates, thereby further improving the reaction. <a href="javascript:void(0);">(18,19)</a> B4C presents better combustion properties, with better burning stability and reliable self-propagation, resulting in better combustion efficiency. <a href="javascript:void(0);">(17)</a>Bismuth trioxide (Bi2O3) is an attractive oxidizer for pyrotechnic delay compositions due to several advantageous properties. Its high oxygen content and efficient oxygen release facilitate sustained combustion, while its favorable thermal properties, including a relatively low melting and decomposition temperature, ensure that oxygen is available at precisely the right moment to support a controlled reaction. <a href="javascript:void(0);">(20)</a> Additionally, Bi2O3 high density allows for compact formulations, promoting consistent and reliable burn rates. Also, it has a low heat of formation (approximately −582 kJ/mol), which is crucial to minimize the energy required to initiate its decomposition. This enhances the overall reaction efficiency, allowing Bi2O3 to rapidly release oxygen without consuming excessive energy, thus ensuring sustainable and stable combustion. <a href="javascript:void(0);">(8)</a>In addition to their technical advantages, Bi2O3 and B4C offer a significant environmental benefit: they are considered more eco-friendly compared to other materials commonly used in pyrotechnic compositions. Bi2O3 serves as a less toxic alternative to traditional oxidizers like lead-based compounds, reducing the risk of environmental contamination and exposure to harmful heavy metals. <a href="javascript:void(0);">(1,8,16)</a> Similarly, B4C contributes to cleaner combustion, producing fewer pollutants and minimizing the environmental impact. <a href="javascript:void(0);">(5)</a> This makes both materials not only effective but also greener choices for sustainable pyrotechnic applications.<h4>2. Experimental Section</h4><h5>2.8. Material Characterization</h5>Particle and granule size distribution were measured with a Malvern Mastersizer 3000 (Malvern Panalytical). Scanning Electron Microscopy (SEM) was carried out with a TESCAN MIRA (TESCAN) to examine morphology and confirm particle size. A 40 cm3 combustion chamber was used to analyze pressure profile, quantify solid residues, and collect combustion gases for further analysis. Fourier Transform Infrared Spectroscopy (FTIR) was performed using a <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/2392">Nicolet iS50 FT-IR</a> (Thermo Scientific) and standardized nitrogen (N2) background to identify gas-phase products. Thermal stability and water content assessments were conducted using TGA (NETZSCH TG 209 F3 Tarsus) and DSC (NETZSCH DSC 200 F3 Maia). Energy Dispersive X-ray Spectroscopy (EDS) was performed using a Bruker Quantax 200 (Bruker) for semiquantitative chemical composition analysis of the combustion residues. X-ray diffraction (XRD) analyses were performed using a Rigaku MiniFlex diffractometer for complementary phase identification, while surface chemical states were characterized by X-ray photoelectron spectroscopy (XPS) using a Scienta Omicron ESCA2SR system.<h4>3. Results and Discussion</h4><h5>3.7. FTIR Analysis of Combustion Gases</h5><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c10964#fig10">Figure 10</a> compares the FTIR spectra of combustion chamber gases from stoichiometric (blue) and fuel-rich (red) tests, highlighting CO and CO2 as the main species, consistent with Horiuchi. <a href="javascript:void(0);">(18)</a> Normalizing their absorbance to concentration using standard references yielded CO2/CO ratios of 0.67 (stoichiometric) and 0.34 (fuel-rich). However, a quantitative analysis is approximate and inherently imprecise, as potential contamination during gas collection and measurement could affect the results, given the challenge of maintaining a completely controlled internal atmosphere. A small fraction of hydrocarbon species (e.g., CH4, C2H4, and C2H2) was also identified in both samples.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2026_11_3_4668_4683_Figure_10_Comparative_FTIR_spectra_of_combustion_gas_compositions_in_a_combustion_chamber_ac7b7daf84.jpg" alt="ACS Omega 2026, 11, 3, 4668–4683: Figure 10. Comparative FTIR spectra of combustion gas compositions in a combustion chamber." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2026_11_3_4668_4683_Figure_10_Comparative_FTIR_spectra_of_combustion_gas_compositions_in_a_combustion_chamber_ac7b7daf84.jpg 245w," sizes="100vw" width="1956" height="989">While experimental results indicate a higher CO2 presence than predicted, the overall trend aligns with expectations─higher fuel content shifts combustion products toward less oxidized species. Notably, the identified gaseous products are relatively simple and exhibit low toxicity compared to halogenated or metal-containing species commonly found in traditional pyrotechnic formulations, supporting the potential of this system as a more environmentally friendly alternative.Since the reaction involves both condensed-phase reactants and products, characterizing the solid residues is essential to evaluate the extent of reaction and gain insight into the actual progression of the reaction pathway. For this, SEM imaging and EDS analysis were employed to investigate the morphology and elemental composition of the combustion residues.<h5>3.8. SEM and EDS of Burning Residues</h5><a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c10964#fig11">Figure 11</a> presents the SEM analysis of solid residues from the combustion of B4. <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/suppl/10.1021/acsomega.5c10964/suppl_file/ao5c10964_si_001.pdf">Figure S5</a> exhibits images of the other samples. <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c10964#fig11">Figure 11</a>a shows the top view of the burned delay element, revealing the distribution of residues across the surface, while <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c10964#fig11">Figure 11</a>b provides a magnified view of a region rich in bright spherical structures. These spheres are likely bismuth that transitioned through a liquid or gaseous phase during the reaction and solidified upon cooling. This phenomenon of spherical formation due to phase transition is well-documented in the literature. <a href="javascript:void(0);">(33)</a><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2026_11_3_4668_4683_Figure_11_SEM_analysis_of_B4_after_burning_8fc7a8f520.jpg" alt="ACS Omega 2026, 11, 3, 4668–4683: Figure 11. SEM analysis of B4 after burning: (a) top view (50 ×) of the burned delay element showing the distribution of solid residues across the surface; (b) magnified view (1 k×) of a region rich in bright spherical structures." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2026_11_3_4668_4683_Figure_11_SEM_analysis_of_B4_after_burning_8fc7a8f520.jpg 245w," sizes="100vw" width="2092" height="831"><h5>3.10. Surface Chemistry of Combustion Residues (XPS)</h5>Survey spectrum scans identified the main photoelectron lines corresponding to carbon, oxygen, boron, and bismuth. High-resolution scans for the O 1s, C 1s, B 1s, and Bi 4f regions of B4 are presented in <a target="_blank" rel="noopener noreferrer" href="https://pubs.acs.org/doi/10.1021/acsomega.5c10964#fig19">Figure 19</a>, allowing detailed peak deconvolution and chemical assignment.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/ACS_Omega_2026_11_3_4668_4683_Figure_19_XPS_high_resolution_spectra_of_O_1s_C_1s_B_1s_and_Bi_4f_regions_for_B4_5c6064d013.jpg" alt="ACS Omega 2026, 11, 3, 4668–4683: Figure 19. XPS high-resolution spectra of O 1s, C 1s, B 1s, and Bi 4f regions for B4." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_ACS_Omega_2026_11_3_4668_4683_Figure_19_XPS_high_resolution_spectra_of_O_1s_C_1s_B_1s_and_Bi_4f_regions_for_B4_5c6064d013.jpg 214w," sizes="100vw" width="2049" height="1498">The analysis confirmed B2O3 as a major surface product and indicated the presence of unreacted B4C in the B4 sample through B–C bonds. sp2 carbon was also detected in B4, suggesting possible graphite formation, as predicted in thermodynamic calculations. A2 showed more Bi3+ than B4, supporting that the stoichiometric composition had more residual Bi2O3, while the fuel-rich B4 sample promoted greater reduction to Bi0. The presence of Bi3+ on the surface observed may result from postcombustion reoxidation of Bi0. These results reinforce the proposed reaction pathway and the role of fuel excess in enhancing reaction completeness. In this analysis, the B 1s spectrum further confirms the absence of BN by the lack of B–N peaks, consistent with the EDS results, which also revealed no detectable nitrogen signal.All experimental findings contribute to the fundamental understanding of boron carbide and bismuth oxide reactions under both basic and applied conditions, particularly in delay compositions. These results provide new insights into the reaction pathway and the underlying combustion mechanism.<h4>4. Conclusions</h4>Stoichiometric formulations of B4C/Bi2O3, which ignited when not pressed, failed to burn after being lightly compacted; a fuel-rich composition is necessary to ensure combustion. The fuel-rich compositions ignited readily and maintained combustion without quenching. Water facilitated the granulation process and improved the final composition. With increasing loading pressure, burning rates decrease due to reduced convective heat transfer, leading the combustion process to transition toward a conductive regime. Particle size also impacted combustion, particularly with larger Bi2O3 particles, which influenced the combustion profile up to a certain threshold. Additionally, the granule size of the final composition was found to alter the burning behavior, with larger granules promoting faster combustion at lower pressures.Thermodynamic calculations provided an initial insight into the reaction process. The findings show that the reaction progresses through distinct stages: starting in a solid–solid preignition phase, transitioning to a solid–liquid phase as components melt, and culminating in a gas phase marked by significant product volatilization, illustrating a complete combustion evolution.FTIR analysis confirmed that the main gaseous products are CO and CO2, indicating reduced environmental toxicity. Elemental and phase analyses confirmed that the reaction followed the expected pathway, with Bi and B2O3 as the predominant products. No Bi2O3 was detected by XRD, indicating that the oxidizer was fully consumed in the bulk. Morphological analysis of the products suggests that, upon cooling, bismuth solidifies into small metallic spheres, while surface analysis indicates that B2O3 remains predominantly in the outer layer. Altogether, the results are consistent and complementary, reinforcing the reliability and scientific rigor of the study.All these observations accentuate the necessity of conducting experiments under application-specific conditions. These findings not only enhance our understanding of the combustion dynamics of low toxicity B4C/Bi2O3 mixtures but also underscore their potential for practical applications requiring precise delay times and environmental sustainability. The successful use of water as a green solvent further highlights the viability of developing sustainable pyrotechnic compositions. This research advances the field by providing valuable insights into optimizing performance while minimizing environmental impact through careful material selection and process control.</div>

Sustainable Pyrotechnics: Combustion Behavior of B4C/Bi2O3 for Delay Compositions

In the week from May 11, the following webinars await you in the field of atomic and molecular spectroscopy and spectrometry<blockquote><h4><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinars">👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</a></h4>👉 Search and filter in the largest global database with over 5 500 GC, LC, MS and spectroscopy webinars.</blockquote><h5>1. Thermo Fisher Scientific: Uncovering Microplastics: Identification, Quantification, and Exposure Assessment</h5><ul><li>Tu, 12.5.2026 08:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/6136">Registration</a></li></ul>In this webinar, we will explore complementary analytical solutions for comprehensive microplastics characterization.<h5>2. SPECTRO Analytical Instruments: Elemental Analysis of Superalloys: Ensuring Performance in Extreme Applications</h5><ul><li>Tu, 12.5.2026 10:30 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/6170">Registration</a></li></ul>Learn how accurate elemental analysis ensures superalloy performance, with OES and XRF solutions for reliable quality control from lab to field.<h5>3. Agilent Technologies: What have you been smoking? Elemental Analysis in Cannabis and Cannabis Products with ICP-MS</h5><ul><li>Tu, 12.5.2026 20:30 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/6063">Registration</a></li></ul>Learn how automated calibration and dilution streamline ICP-MS food testing workflows, improving accuracy, traceability, and productivity while addressing rare-earth doubly charged interferences.<h5>4. AZoM: Faster REE Exploration Decisions with XRF Technology Explained</h5><ul><li>We, 13.5.2026 16:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/6195">Registration</a></li></ul>Join the webinar to see how handheld XRF provides a significant advantage in today's fast-paced REE landscape.<h5>5. Bruker: Advancing Industrial Metrology Automation with Bruker's Dimension AFMs</h5><ul><li>We, 13.5.2026 17:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/6172">Registration</a></li></ul>This webinar will explore how Dimension AFM platforms support increasing levels of automation, from scripted measurements to data-driven control.<h5>6. Anton Paar: Polymer Rheology: Impact of Humidity on Material Behavior</h5><ul><li>We, 13.5.2026 18:00 CET</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/5801">Registration</a></li></ul>Discover how humidity impacts polymers and soft materials. Learn how moisture alters rheology, tackiness, curing, and flowability through real case studies across films, adhesives, foods, and powders.<h5>7. LECO: TOC Determination in Soil and Waste</h5><ul><li>Th, 14.5.2026 14:00 CEST</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/6038">Registration</a></li></ul>Join this webinar to explore modern methods for TOC determination in soils and waste. Learn how standardized approaches, instrumentation, and method selection influence data quality and regulatory compliance.

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Routine chemical analysis typically involves several steps, e.g. selection of procedure, sampling, sample preparation, measurement, result calculation, uncertainty estimation, and reporting to customer. Based on the result, important decisions and actions are taken. The steps before and after the measurement are often referred to as “pre- and post-analytical”. There are many sources of uncertainty associated with this work, some of which can actually limit the overall quality.&nbsp;Proficiency testing (PT) and external quality assessment (EQA) schemes are effective means of assessing the quality of routine analyses. However, if there are specific procedures, either before or after the measurement, which are applied to the routine samples, but not to the PT test sample, the result reflects only the quality of part of the measurement process. Pre- and post-analytical PT/ EQA schemes are already widely used in laboratory medicine. The standard ISO 15189, that underpins accreditation of medical laboratories, stresses that EQA schemes should “... have the effect of checking the entire process including pre- and post-examination procedures ...”&nbsp;The examples in this leaflet illustrate the potential and importance of pre- and post-analytical PT/EQA. They are intended as an inspiration for the providers to further develop their external quality control activities.<h4>Pre- and post-analytical PT/EQA – a means for harmonisation&nbsp;</h4>By illustrating, e.g. lack of adherence to guidelines, or variation in sample preparation, or inconsistency in interpretation, pre- and post-analytical PT/EQA schemes pinpoint problems not apparent in other schemes. This may lead to improved harmonisation and changes to guidelines and standards.<h4>Example 1: Interpreting clinical chemistry information&nbsp;</h4>Patient background information together with analytical results can be used to check agreement of interpretational advice given by medical doctors. This type of scheme can, therefore, include both pre- and post-analytical aspects. The provider, e.g. through an expert group, ranks the quality of participants’ response and suggestions, and presents them in the report with comments.<h4>Example 2: Sampling requests in microbiology&nbsp;</h4>Using the scenario of food poisoning, pre- &amp; post-analytical aspects of sampling requests in a microbiology scheme can be highlighted. The provider gives information about food type, symptoms, and incubation time with a simulated sample. Participants choose which organism(s) to test for. The associated laboratory work involves examination of samples, report on method(s) of choice and results. Participants could, e.g. be asked to specify which toxins or pathogens are likely to cause the food poisoning and state whether or not they will disseminate information, e.g. to hospitals or food suppliers. The feedback report would then show the results of each participant together with the comments of the provider.&nbsp;<h4>Example 3: Toy testing&nbsp;</h4>Faulty design, usage and chance play a role in injury and death incidents related to children’s toys. Toy safety is the practice of ensuring that toys are safe, usually through the application of set safety standards. The PT provider sources a toy, performs visual assessment of its homogeneity, and distributes the samples. Participants are requested to assess the toy against the European standard EN 71 and they have to decide which clauses of the standard apply. The clauses chosen define the test(s) to be carried out. The feedback report will contain a “model answer” including clauses, tests and labeling requirements (when applicable).&nbsp;<h4>Example 4: Monitoring drinking water quality&nbsp;</h4>A post-analytical application can be underpinned by legislation and national regulations (Directive 98/83/EC). Participants receive a synthetic drinking water sample with properties close to one or more limiting values. They are requested to deliver results, uncertainties and a “pass/fail” recommendation to the customer. The recommendations of the provider are listed in the feedback report for educational purposes. Information can be fed back also to regulators to serve, e.g. as basis for further discussions.&nbsp;<blockquote><h5>More information / further reading&nbsp;</h5>Information about PT providers and schemes can be obtained from your national accreditation body, from the <a target="_blank" rel="noopener noreferrer" href="https://www.eptis.org/">EPTIS website</a> or from other national or international organisations.</blockquote>

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Is your lab ready to begin its digital transformation?
Using IoT sensor technologies, AI modeling, and advanced analytics, your digital lab can safely capture data, create business intelligence,and implement actioned programs. Connect your lab digitally by watching this episode of The Lab Central.
<blockquote>
Presenter: Kamesh Janakiraman (Product Specialist - Lab Informatics, Agilent Technologies)
</blockquote>

Agilent Technologies: The Digital Lab Connection

The Digital Lab Connection

Using IoT sensor technologies, AI modeling, and advanced analytics, your digital lab can safely capture data.

Dr. Andrew “Dru” Namanja, Principal Research Scientist at AbbVie, will explore the potency ranking methods involving both qualitative single-point ligand concentration (Q Score) and quantitative binding affinity (KD), and how the combined utility can be used successfully to drive a Fragment-Based Drug Discovery (FBDD) campaign.
<h4>Intro</h4>
Protein-based nuclear magnetic resonance (NMR) is an established gold-standard biophysical tool in early-stage drug discovery that provides atomic-resolution insights into protein-ligand interactions in solution. It ensures accurate confirmation of screening hits and drug leads by reducing the number of false positives and thereby saving resources and time in fast-paced setting with a high target attrition rate
<h4>Overview</h4>
The various applications of protein-based NMR in early-stage drug Discovery will be discussed, including classifying ligand mode-of-action (MoA), hit identification and confirmation from typical small molecule screening modalities such as DNA-encoded libraries (DEL), high-throughput screening (HTS), virtual library screening (VLS), and fragment-based screening (FBS).
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Efficiently_Driving_Protein_based_NMR_Fragment_Screening_and_Lead_Discovery_2_4f692f8fc1/Mestrelab-Efficiently-Driving-Protein-based-NMR-Fragment-Screening-and-Lead-Discovery-2.jpg" alt="Mestrelab: Efficiently Driving Protein-based NMR Fragment Screening and Lead Discovery"/>
Protein-based NMR also enables the tracking of structure-activity relationships (SAR) of weak binding fragments as they are elaborated to potent leads. This webinar will explore the potency ranking methods involving both qualitative single-point ligand concentration (Q Score) and quantitative binding affinity (KD), and how the combined utility can be used successfully to drive a Fragment-based Drug Discovery (FBDD) campaign. Furthermore, automated data analysis workflows will be discussed that employ spectral fingerprint analyses such as PCA (principal component analysis) and ECHOS (easy comparability of higher order structure) in conjunction with the standard chemical shift perturbation (CSP)-based method. This can significantly accelerate FBDD when using protein-detected NMR methods.
<blockquote>
Presenter: Dr. Andrew “Dru” Namanja (Principal Research Scientist, AbbVie)
</blockquote>
<blockquote>
With over 20 years of experience in pharma and academia, Dru applies NMR methods to protein-ligand interactions to drive early-stage drug discovery research at AbbVie. His research interests include streamlining NMR workflows and applying AI/ML tools to advance FBDD. Dru holds a Biochemistry Ph.D. from the University of Notre Dame.
</blockquote>

Mestrelab: Efficiently Driving Protein-based NMR Fragment Screening and Lead Discovery

Efficiently Driving Protein-based NMR Fragment Screening and Lead Discovery

We will explore the potency ranking methods and how the combined utility can be used successfully to drive a Fragment-Based Drug Discovery (FBDD) campaign.

Protein-based NMR Fragment Screening and Lead Discovery

Dra. María Victoria Silva Elipe, Process Development Scientific Associate Director, will be leading an insightful conversation on Practical Measurements Strategy of Anisotropic RDC Data for Stereochemical Characterization of Molecules. Followed by Dr. Ikenna Ndukwe discussing Mnova CASE-3D Methodology and DFT Combine for Unambiguous Structure Analysis of AMGEN APIs. We will have Professor Armando Navarro-Vázquez, who will speak about StereoFitter. Practical multiparametric NMR stereochemical analysis and will provide some recommendations and novelties.
<h4>Practical Measurements Strategy of Anisotropic RDC Data for Stereochemical Characterization of Molecules</h4>
<ul>
<li>Presented here is the practical measurement of residual dipolar couplings (RDCs) from J-resolved and J-scaled BIRD HSQCs using isotropic (DMSO-d6) and anisotropic media (poly-HEMA gel in DMSO-d6 in a compression device). The study applies the computer-assisted structure elucidation (CASE-3D) protocol implemented in Mestrenova software and tested against MMFF94 conformer structures and DFT chemical shift shielding for the diastereisomers of a natural product, artemisinin. Input files were created as combination of 13C chemical shifts and RDCs values to ensure satisfactory discrimination against the second ranked diastereomer.</li>
</ul>
<h4>Mnova CASE-3D Methodology and DFT Combine for Unambiguous Structure Analysis of AMGEN APIs</h4>
<ul>
<li>As the molecular complexities of pharmacuetical APIs (active phamacuetical ingredients) continue to expand, it is imperative for analytical chemists to continually evolve or develop analytical methodologies that are robust to provide unambiguous structure identification. Orthogonal analytical methods, in combination with stereospecific synthetic steps, ensures that the chemical integrity of APIs in drug products delivered to patients are maintained. Molecular features that complicate structure analysis, including the presence of multiple distal stereocenteres and/or the presence of a macrocycle that often requires multiple synthetic steps, places enormous burden on traditional analytical approaches for structure elucidation. In this presentation, we will highlight the utilization of NMR and CASE-3D methods for unambiguous structure analysis of complex macrocycle APIs (in this example, six chiral centers).</li>
</ul>
<h4>StereoFitter. Practical multiparametric NMR stereochemical analysis. Recommendations and novelties.</h4>
<ul>
<li>StereoFitter offers several computational strategies for conformational deconvolution of NMR properties. Practical application of these strategies that will be discussed in this webinar along with the presentation of new features for the analysis of J-couplings, chemical shifts and others.</li>
</ul>
<blockquote>
Presenter: Dr. María Victoria Silva Elipe (Process Development Scientific Associate Director, NMR Leader at Amgen Attribute Science department in Process Development)
</blockquote>
<blockquote>
María supports drug development from early clinical to commercial for small molecules and hybrid modalities. With almost three decades of experience in the pharmaceutical industry, her work has focused on low/high field NMR for structure elucidation, reaction monitoring, quantitation, and TD-NMR applications. Her Ph.D. was in Natural Products Chemistry at the University of Málaga, Spain.
</blockquote>
<blockquote>
Presenter: Dr. Ikenna Ndukwe (Process Development Senior Scientist – Technology)
</blockquote>
<blockquote>
Dr. Ikenna Ndukwe obtained his Ph.D. from the University of Bristol, United Kingdom, where his thesis focused on NMR methodology development. His is currently a Process Development Senior Scientist – Technology at Amgen, Thousand Oaks, California, where he supports small molecule drug development from early stage clinical to comercial.
</blockquote>
<blockquote>
Presenter: Prof. Armando Navarro-Vázquez (Professor of Chemistry)
</blockquote>
<blockquote>
Prof. Armando Navarro-Vázquez obtained his PhD in the University of Santiago de Compostela. Currently he is a full professor at the University Federal de Pernambuco where he works in the development of computational methodologies and new materials applied to structure elucidation of organic compounds.
</blockquote>

Mestrelab Research S.L.: Advanced NMR Strategies for Pharmaceutical Molecule Characterization and Structure Analysis

Advanced NMR Strategies for Pharmaceutical Molecule Characterization and Structure Analysis

NMR Strategies for Pharmaceutical Molecule Characterization

Wiley’s KnowItAll spectral software offers solutions to identify, analyze, and manage analytical data (IR, MS, NMR, Raman, and UV-Vis). Combined with Wiley’s comprehensive, high-quality spectral reference libraries, it provides an unparalleled solution for fast, reliable spectral analysis.
With the KnowItAll 2024 software release, Wiley continues to expand KnowItAll’s capabilities, including an integrated tool for multi-technique quantitative analysis that can greatly streamline your workflow; plus, many enhancements and upgrades to data management, processing, and reporting. In this release, we have also made advances to our NMR workflow and LC-MS databasing.
In this webinar, we will review the latest features and how they can impact your research and analyses.
<blockquote>
Presenter: Dr. Michelle D’Souza, Ph.D. (Product Manager, Software Products, Wiley Science Solutions)
</blockquote>
<blockquote>
Dr. D’Souza brings years of insight and knowledge in the area of spectral informatics with leadership roles at Wiley and Bio-Rad Laboratories. In addition to multiple years as a scientific researcher at Abbott (now AbbVie) and DuPont. She has a Ph.D. in Chemistry from Northern Illinois University and a Masters in Analytical Chemistry form the Chinese Academy of Preventative Medicine. She earned a BS degree from the Chemistry Department of Beijing University.
</blockquote>

What's New in KnowItAll 2024

The latest features and how they can impact your research and analyses.

The digital lab is more than a vision. Agilent offers everything you need to accelerate your journey to peak efficiency—today.
There is no question that recent technologies can dramatically improve efficiency and scientific insights for analytical labs. Automation, artificial intelligence, robotic systems, virtual reality, informatics, advanced algorithms, and consistent data structures all hold promise for increasing lab throughput, reducing errors, and cutting costs.
The new question is how to transform your vision of the digital lab into reality—quickly, cost-efficiently, and with a strong partner you can trust. Agilent has the open solutions, the modern technology, and the proven track record you need to accelerate your journey with confidence. Let us explore the opportunities together.
<h4>In this webinar, you will understand 3 focus area:</h4>
1. Data Optimization - To get the answers lab managers and data scientists need faster using informatics, analytics, AI and more.
2. Enterprise Optimization - To drive down operational costs through cloud operations, security, and resource management.
3. Lab Optimization - To increase yield, quality, and throughput via digital services, workflow orchestration, and lab automation.
 Who should attend?
This webinar is exclusively meant for executives, heads, managers and decision makers who are looking forward to making the lab environment more digital and paperless. This webinar content is suitable for Pharmaceuticals/ Biopharmaceuticals/ Food testing &amp; Chemical industry R&amp;D/ ADL/ QC/ QA/ IT etc.
<blockquote>
Presenter: Amit Ghate (Application Specialist - Lab Informatics, Agilent Technologies)
Amit Ghate is currently working as Lab Informatics Application Specialist at Agilent Technologies. Amit comes from analytical software background where he has an in-depth knowledge of variety of software like Chromatography Data Systems, Data Management, LIMS, Electronic Lab Notebook, databases, reports and Compliance. Prior to joining Agilent, Amit worked with Persistent Systems Ltd as a Project Manager for software support and services. He has done his Masters in Bioinformatics from University of Pune. His main areas of interest is in providing workflow solutions and enabling digital transformation of labs.
</blockquote>

Agilent India: Transforming your Lab to Digital & Paperless

Transforming your Lab to Digital & Paperless

Automation, artificial intelligence, robotic systems, virtual reality, informatics, advanced algorithms, and consistent data structures in the lab.

Join us for a webinar on “CASE (Computer-Assisted Structure Elucidation) Studies for Benchtop NMR system” presented by Dr. Ronald Soong, Senior Research Associate at the Environmental NMR Center, University of Toronto Scarborough.
Explore the increasing popularity of benchtop NMR systems in undergraduate laboratories and gain insights into the selection of the most suitable system for educational objectives. Discover how artificial intelligence software, specifically Mnova Structure Elucidation, is employed to assess the impact of magnetic field strength on structure elucidation accuracy, comparing results with a high-field NMR spectrometer for comprehensive analysis of benchtop systems in undergraduate-level structure determination.
<h4>Abstract</h4>
The increasing popularity of benchtop (BT) NMR systems has led to their widespread adoption in undergraduate laboratories globally. These systems, characterized by their affordability due to the absence of a superconducting magnetic core and user-friendly operation, align well with the learning goals set in undergraduate organic chemistry curricula. Given the range of available BT NMR systems (e.g., 43, 60, 80, and 100 MHz), instructors may find it challenging to select the most suitable system for their educational objectives. When employed as tools for structure elucidation, the primary focus often revolves around solving chemical structures, prompting questions about the magnetic field strength requirements for de novo structure elucidation for BT NMR system. To address this inquiry, we utilized an artificial intelligence (AI) software packages: Mnova Structure Elucidation (v 14.2.3) from Mestrelab Research. This software package offer impartial and distinct metrics to assess the impact of magnetic field strength on the accuracy of determined structure. To facilitate comparison, results obtained from these BT magnetic field strengths were juxtaposed with those derived from a high-field NMR (500 MHz) spectrometer. This comprehensive analysis provides insights into the advancements and limitations of the current BT systems for structure determination at a undergraduate level.
<blockquote>
Presenter: Dr. Ronald Soong (Senior Research Associate – Environmental NMR Center, University of Toronto Scarborough)
Dr. Ronald Soong graduated from the University of Toronto with a Ph.D. in Physical Chemistry. Later, he did 2 years of postdoctoral studies at the University of Michigan where he developed solid-state NMR pulse sequences for membrane protein structure determination under the supervision of Prof. Ramamoorthy. In 2010, he joined the Environmental NMR Centre as Senior Scientist and NMR Manager. Currently, Dr. Ronald Soong is developing NMR techniques and applications for both high field and benchtop NMR system with focus on environmental science, mixture analysis and chemical education.
</blockquote>

Mestrelab Research S.L.: CASE: (Computer-Assisted Structure Elucidation) Studies for Benchtop NMR system

CASE: (Computer-Assisted Structure Elucidation) Studies for Benchtop NMR system

Computer-Assisted Structure Elucidation for Benchtop NMR

When it comes to chemical quantitative analysis, researchers often find themselves navigating multiple software packages. Mastering these tools to achieve the same level of expertise and reproducibility is a major pain point.
Further disruption to the workflow can occur when one needs to switch tools depending on the analytical technique or data format or even resort to using spreadsheets or in-house tools that require manual processes and are prone to error. 
To overcome these challenges, Wiley’s new KnowItAll Quantitation tool provides a single, easy-to-use tool to perform these tasks consistently in a vendor-neutral environment. 
<h4>In this session we will:</h4>
<ul>
<li>Introduce KnowItAll’s simple and intuitive quantitation process, its unique features, and how it can streamline and enhance your analytical workflow.
</li>
<li>Demonstrate through live examples the various methods supported by KnowItAll: external calibration, internal calibration, and standard addition analysis, and how to successfully quantify spectra of unknown concentration.
</li>
</ul>
<h4>This session is recommended for:</h4>
<ul>
<li>Scientists and analytical chemists who use AT-IR, IR, GC-MS, Raman, and UV-Vis techniques for spectral quantitative analyses.
</li>
<li>Professors and students engaged in analytical chemistry and quantitative analysis courses or lab work.
</li>
</ul>
<h4>About KnowItAll Solutions:</h4>
KnowItAll offers solutions to analyze and manage multiple types of spectral and chemical data in multiple file and instrument formats. KnowItAll&#39;s integrated toolsets eliminate the need for multiple software packages and increase overall lab efficiency. Combined with the comprehensive spectral reference database, KnowItAll provides chemists the most advanced technology available for spectral analysis.
<blockquote>
Presenter: Dr. Leanna Ergin (Assistant Editor, Wiley Science Solutions)
</blockquote>
<blockquote>
 Q&amp;A with:
Nadia Laschuk (Product Manager - Software and Databases - New Techniques)
Michelle D’Souza (Product Manager, Software Products)
</blockquote>

Wiley: Introducing KnowItAll Quantitation: Complete & Simplify Your Analytical Workflow

Introducing KnowItAll Quantitation: Complete & Simplify Your Analytical Workflow

We will Introduce KnowItAll’s simple and intuitive quantitation process and demonstrate through live examples the various methods supported by KnowItAll.

Introducing KnowItAll Quantitation

Agilent and METTLER TOLEDO have jointly developed an integrated workflow solution that addresses the most pressing root causes for laboratory failure investigations and rework, while supporting the current processes in the laboratory.
The integrated solution between Mettler Toledo LabX Balance Software &amp; Agilent OpenLab CDS, addresses the challenges like:
<ul>
<li>Manual data entries of weight</li>
<li>Potential errors due to manual calculations</li>
</ul>
It also enhances productivity in overall Chromatography workflow.
Register here for our webinar and learn more on how our solution can increase the weighing accuracy, automatically transfer the weighing data to the CDS, and eliminate manual transcription errors
<blockquote>
Presenter: Kevin Kölliker (Lab Informatics Application Engineer, Agilent Technologies)
</blockquote>
<blockquote>
Kevin Kölliker is a Lab Informatics Application Engineer for Agilent Technologies. He studied Chemistry and Business informatics, and he worked as a Lab Technician, and as a Field Service Engineer before joining Agilent. Combined he has more than 10 Years of Experience in the analytical laboratory and therefore met already multiple different workflows. He works together with the Lab Informatics Product Specialists to demonstrate the Power of OpenLab, and to customize it to meet the needs of our Customers.
</blockquote>
<blockquote>
Presenter: Andrea Brütsch (Global Product Manager, Mettler Toledo)
</blockquote>
<blockquote>
Andrea Brütsch is a Global Product Manager at METTLER TOLEDO. He holds a master&#39;s degree in Chemistry and Business Studies from the University of Zurich. After various experiences at METTLER TOLEDO, Andrea wrote a study on the trends in Laboratory Automation. Currently, he is responsible for the area of lab automation in the Laboratory Weighing business.
</blockquote>

Agilent: Error-Free Sample Preparation Workflows

Error-Free Sample Preparation Workflows

Agilent and METTLER TOLEDO have jointly developed an integrated workflow that addresses the most pressing root causes for laboratory failure investigations.

Comparing IR and Raman spectra to spectral libraries is one of the most widely used and successful methodologies in structural elucidation and the identification of unknowns. In this session we will introduce Wiley’s KnowItAll solutions and how they can help to accelerate your IR and Raman analyses.
Wiley’s KnowItAll software offers integrated solutions to identify, analyze, and manage analytical and chemical data. Combined with comprehensive high-quality spectral reference databases, it provides one of the most advanced technologies available for fast, reliable spectral analysis. 
<h5>We will demonstrate how KnowItAll can help solve unknown IR and Raman spectra through a series of examples including:</h5>
<ul>
<li>Material identification </li>
<li>Mixture decomposition </li>
<li>Functional group analysis</li>
</ul>
<h5>This session is recommended for:</h5>
<ul>
<li>Scientists and chemists who use IR and/or Raman and are interested in learning more about KnowItAll’s capabilities. </li>
<li>Professors and students engaged in chemistry and vibrational spectroscopy courses or lab work.</li>
</ul>
<h5>About KnowItAll:</h5>
KnowItAll combines all the tools and spectral databases you need for effective analysis into a single, easy-to-use interface to make your lab its most efficient. Compatible with over 130 instrument formats, it streamlines your entire workflow regardless of how many techniques and instruments you use. Learn more at sciencesolutions.wiley.com
<blockquote>
Presenter: Dr. Leanna Ergin 
</blockquote>
<blockquote>
Dr. Leanna Ergin is an Assistant Editor for Wiley Science Solutions, for which she helps create tools for spectroscopy, structural, and scientific standard reference data and helps create innovative software applications. Leanna completed her PhD in Clinical-Bioanalytical Chemistry from Cleveland State University, where she developed a protocol for processing hyperspectral image data that distinguishes the spectra, removes degeneracies caused by symmetry, and is generalized to work with any number of wavelength dimensions and spectra. 
</blockquote>

Wiley: Introduction to KnowItAll for IR & Raman (Vibrational Spectroscopy)

Introduction to KnowItAll for IR & Raman (Vibrational Spectroscopy)

We will demonstrate how KnowItAll can help solve unknown IR and Raman spectra through a series of examples.

Introduction to KnowItAll for IR & Raman Spectroscopy

Want to acquire knowledge on NMR spectra interpretation? 
Join this webinar to understand how scientists can increase the sampling rate and identify sample inconsistencies to ensure safer products with our ChemisTwin® platform; in turn, ensuring the quality and safety of medicines from the earliest stages of research and development through quality control and quality assurance testing. It is the first digital reference materials platform that can perform automatic analysis of the sample&#39;s purity, identification, and degradation of compounds through calibrated algorithm-based digital references.
Get familiar with the platform - “Know me”: ChemisTwin® is a digital reference material platform that is qualified using spectra traceable to thoroughly characterize physical materials to guarantee a maximum level of quality and consistency for our database.
Virtual Demonstration - &quot;Play with me&quot;: ChemisTwin® in action showing different use cases starting with automated structure confirmation and then giving an insight into the automated quantification of organic compounds to determine the mass fraction of a chemical sample or to quantify an impurity in a mixture. 
Who should attend? Pharma QC/QA and R&amp;D scientists 
In this webinar, you will learn about:
<ul>
<li>Verification and identification of main components by NMR using ChemisTwin® Platform</li>
<li>Quantification of main components</li>
<li>Quantification of impurities using ChemisTwin® Platform</li>
</ul>
<blockquote>
Presenter: Dr. Albert Farre-Perez (qNMR Scientist R&amp;D, Merck KGaA, Darmstadt, Germany)
</blockquote>
<blockquote>
Dr. Albert Farre holds a master&#39;s degree in Chemistry, during which he undertook two Erasmus programs in Germany and the UK. Subsequently, he pursued his Ph.D. in organometallic chemistry in Bern. Joining Merck KGaA in June 2022, Albert has played a pivotal role in developing the scientific NMR background for an innovative web-browser analytical portal.
</blockquote>
<blockquote>
Presenter: Dr. Matthias Nold (Global Product Manager - Reference Materials, Merck KGaA, Darmstadt, Germany)
</blockquote>
<blockquote>
Dr. Matthias Nold received his PhD at the institute of organic chemistry of the university of Basel, Switzerland and joined Sigma-Aldrich in 2008 as a Product Manager for Reference Materials. Since 2016 he is global Product Manager for Reference Materials at Merck KGaA Darmstadt Germany.
</blockquote>
<blockquote>
Presenter: Raslane Lamani (Digital Innovation Market Developer, Merck KGaA, Darmstadt, Germany)
</blockquote>
<blockquote>
Raslane Lamani holds a master&#39;s degree in Physical Chemistry from the University of Paris North. He then joined Merck KGaA in September 2017, as a reference materials specialist in Cambridge, UK. Currently, he is based in Stockholm Sweden, and works as Digital Innovation Market Developer.
</blockquote>

Merck: Accelerate your NMR Qualitative & Quantitative workflows with ChemisTwin® portal

Accelerate your NMR Qualitative & Quantitative workflows with ChemisTwin® portal

Increase the sampling rate and identify sample inconsistencies to ensure safer products with our ChemisTwin® platform

ICPMS webinars focusing on Software - page 7