If you have had your laboratory recently fitted out with new gas lines recently, they will probably look very professional and comply <a target="_blank" rel="noopener noreferrer" href="https://www.hse.gov.uk/pUbns/priced/l122.pdf">Pressure System Safety Regulations 2000</a> or with the <a target="_blank" rel="noopener noreferrer" href="https://www.legislation.gov.uk/ukpga/1974/37/contents">Health &amp; Safety at Work Act 1974 </a>and with best practices from the <a target="_blank" rel="noopener noreferrer" href="https://bcga.co.uk/publications/">British Compressed Gas Association</a> (BCGA). You may have made the decision to use gas generators which have in-built safety features. If this is not the case and you may need to have your installation inspected.The installation may terminate with one regulator or isolation valve for each gas. This may not be a problem however if you have more than one instrument or the number of instruments expand you will require separate isolation valves for each instrument. This setup enables you to keep instruments running, while maintaining or decommissioning older instruments.<h3>Typical GC Gas Installation</h3><figure class="image"><img style="aspect-ratio:941/419;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Analytical_Gas_Installations_ba742fee3a.jpg" alt="ChromSolutions: Analytical Gas Installations." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Analytical_Gas_Installations_ba742fee3a.jpg 245w," sizes="100vw" width="941" height="419"></figure>Also, more often than not valves and fittings to the instrument may not look so neat and tidy and could be intertwined 1/8” copper tubing. Critically this may not easily identifiable if you need to isolate, leak check, or reconfigure the gases, particularly if you have restricted access around the back of the instrument.<figure class="image"><img style="aspect-ratio:459/613;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Analytical_Gas_Installations_2_cbf39f7b65.jpg" alt="ChromSolutions: Analytical Gas Installations." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Analytical_Gas_Installations_2_cbf39f7b65.jpg 117w," sizes="100vw" width="459" height="613"></figure>Therefore, to make the identification easier ChromSolutions have developed a series of low costs products to identify valves, gas lines and sample cylinders. We have some standard 3D printing products; however, we can easily customise to gas type, valve and tag sizes to your specific requirements.<h3>Gas Line/Sample Cylinder Tags</h3>Also printed in PLA are the gas line tags. Again they are colour coded according to<a target="_blank" rel="noopener noreferrer" href="https://bcga.co.uk/"> BCGA </a>– <a target="_blank" rel="noopener noreferrer" href="https://bcga.co.uk/assets/BCGA%20TIS%206%20-%20Rev%203%20-%20For%20Publication.pdf">Technical information sheet 6</a> : Gas cylinder identification label and colour code requirements. They will also display the gas type by its chemical symbol and can be mounted vertically or horizontally:<figure class="image"><img style="aspect-ratio:1250/614;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Analytical_Gas_Installations_3_6c752f4d0f.jpg" alt="ChromSolutions: Gas Tags." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Analytical_Gas_Installations_3_6c752f4d0f.jpg 245w," sizes="100vw" width="1250" height="614"></figure>The tags provide a convenient way to easily identify the contents of gas lines. The tags are available for all commonly used laboratory gases.<ul><li>Part Number: CS-GT-***-3D (replace *** with gas type i.e. He – Helium, O2 – Oxygen etc)</li><li>Product: Gas Tag</li><li>Diameter (mm): 60</li><li>Height (mm): 3</li><li>Weight (g): 6</li></ul><h3>Gas Isolator Valve Box</h3>3D printed in PLA the boxes allow mounting of an isolator valve. The box and lids are colour coded according to <a target="_blank" rel="noopener noreferrer" href="https://bcga.co.uk/">BCGA </a>– <a target="_blank" rel="noopener noreferrer" href="https://bcga.co.uk/assets/BCGA%20TIS%206%20-%20Rev%203%20-%20For%20Publication.pdf">Technical information sheet 6</a> : Gas cylinder identification label and colour code requirements. They will also display the gas type by its chemical symbol and show the on/off status of the valve. The boxes are available for all commonly used laboratory gases and can be mounted either in a vertical or horizontal orientation.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Analytical_Gas_Installations_4_88b53d0128.jpg" alt="ChromSolutions: 2 Way Valve Boxes." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Analytical_Gas_Installations_4_88b53d0128.jpg 245w," sizes="100vw" width="1289" height="377">The boxes can be mounted either with double sided tape or screws, as single gases or as multiple boxes on a back plate. Both the individual and the single boxes can be mounted to walls or bench tops. The boxes provide a convenient way to mount an isolator valve that allows easy access and identification of the gas that the valve isolates.<figure class="image"><img style="aspect-ratio:756/486;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Analytical_Gas_Installations_5_90840d105d.jpg" alt="ChromSolutions: Valve Box." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Analytical_Gas_Installations_5_90840d105d.jpg 243w," sizes="100vw" width="756" height="486"></figure><figure class="image"><img style="aspect-ratio:1195/354;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Analytical_Gas_Installations_6_aaa6d72aac.jpg" alt="ChromSolutions: Analytical Gas Installations." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Analytical_Gas_Installations_6_aaa6d72aac.jpg 245w," sizes="100vw" width="1195" height="354"></figure><figure class="image"><img style="aspect-ratio:1200/753;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Analytical_Gas_Installations_7_1c8997096e.jpg" alt="ChromSolutions: TOGA Analyser Gas Installation with Gas Tags." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Analytical_Gas_Installations_7_1c8997096e.jpg 245w," sizes="100vw" width="1200" height="753"></figure><figure class="image"><img style="aspect-ratio:1209/560;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Chrom_Solutions_Analytical_Gas_Installations_8_476410e829.jpg" alt="ChromSolutions: TOGA Analyser Gas Installation with Gas Tags." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Chrom_Solutions_Analytical_Gas_Installations_8_476410e829.jpg 245w," sizes="100vw" width="1209" height="560"></figure>

Analytical Gas Installations

Spectroscopic techniques, particularly NMR, frequently encounter the challenge of overlapping peaks. Thus, the need to enhance the resolution of such spectra has been the subject of extensive research for decades. In NMR, the pursuit of higher resolution began with hardware advancements, notably the development of sophisticated shimming systems. These systems were designed to improve magnetic field homogeneity and stability, as well as the stability of the radio frequency (RF) sources used. However, these improvements are inherently limited by the natural linewidths of the resonance peaks of the samples, which are predominantly dictated by relaxation effects and molecular mobility. The latter is often insufficient to fully average out dipolar interactions and other inhomogeneities.With the advent of computers in NMR technology, digitized spectra became the norm, and a persistent drive emerged to enhance resolution post-acquisition through computational algorithms. Over the decades, numerous algorithmic strategies have been proposed, yet the consensus in the scientific community suggests that the potential for further enhancements still exists.In this context, we introduce “ElPulpo“, a novel resolution enhancement algorithm specifically designed for 1D NMR spectra. ElPulpo distinguishes itself by its computational agility and its streamlined approach, requiring only one key parameter: the ‘Reference Linewidth’. Notably, a good default value of this parameter can be pre-estimated by means of another algorithm that we have used for years and integrated with ElPulpo. &nbsp;Very importantly, ElPulpo was meticulously designed with the following requirements in mind:<ul><li>It respects the intrinsic quantitative nature of NMR spectra, upholding its compatibility with quantitative NMR (qNMR) standards. Regardless of how ElPulpo affects the lineshapes of the spectral peaks, it does not alter their integrals —both absolute and relative—affirming its suitability for qNMR analysis. &nbsp;</li><li>ElPulpo works in the frequency domain, applying a number of evaluation steps. All these steps are rigorously (mathematically) linear and therefore fully compatible with NMR spectra of mixtures, no matter how complicated.</li><li>ElPulpo keeps under control the propagation of experimental noise. In mode 1 (see below) it effectively attenuates noise by approximately 50%. In modes 2 and 3, the noise propagation factor is around 0.8 and 1.2, respectively. Even with the higher modes that most aggressively reduce the linewidths of spectral peaks, the noise propagation factor is kept below approximately 3.5.</li><li>ElPulpo operates both on the real and imaginary parts of the spectrum and, by its mathematical nature, maintains the Hilbert-transform relationship between them. In practice, this means that it is fully compatible with spectral phasing practices, both manual and automatic. Spectra can be phased or re-phased either before or after the application of ElPulpo, a property that is often very handy.&nbsp; This document will not delve into the mathematical intricacies of ElPulpo; instead, it will focus on its practical application, demonstrating its effectiveness through various examples. &nbsp;</li></ul><h3>ElPulpo</h3>ElPulpo is available through the Mnova command Processing/More Processing…/ElPulpo Resolution Enhancement and requires two fundamental parameters:&nbsp;<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_El_Pulpo_e9449d951a.jpg" alt="Mestrelab Research: ElPulpo Resolution Enhancement" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_El_Pulpo_e9449d951a.jpg 193w," sizes="100vw" width="336" height="271"><h4>Resolution Mode</h4>This parameter balances resolution enhancement against noise effects in the algorithm’s operation. Lower modes (e.g., 1, 2) prioritize signal integrity, improving resolution conservatively while minimizing noise propagation. They are preferred when maintaining a high signal-to-noise ratio (SNR) is important.Higher modes (e.g. 4, 5) lean towards more aggressive resolution enhancement, suited for scenarios where resolution is paramount, albeit with decreased noise tolerance. This trade-off allows users to adapt the algorithm’s performance to specific analytical needs. The default value is mode 2.The figure below illustrates the impact of employing two distinct modes. On the left side, the original, unprocessed spectrum is displayed (cyan curve), overlaid with the spectrum processed by ElPulpo in mode 2 (red line). On the right side, the same spectrum is presented, this time processed using mode 5. It’s important to note that ElPulpo is engineered to preserve peak integrals; as it narrows line widths for enhanced resolution, it correspondingly increases peak heights to maintain integral constancy.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_El_Pulpo_Resolution_Mode_0508b6ef55.jpg" alt="Mestrelab Research: ElPulpo - Resolution Mode" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_El_Pulpo_Resolution_Mode_0508b6ef55.jpg 245w," sizes="100vw" width="1253" height="439"><h4>Reference Line Width</h4>This parameter is pivotal for the algorithm’s performance. The ideal value for the Reference Line Width should match the actual line width of the peaks in the spectrum. However, given the variability in peak widths across a spectrum, the algorithm requires a compromise value. The software facilitates this by offering an automatic setting for this parameter. It calculates the average line width of all peaks in the spectrum and then adjusts this average by a factor, currently set to 0.8. &nbsp;It is important to understand the behavior of the algorithm in response to adjustments in the Reference Line Width (refLW): When refLW is small, its influence on the peak diminishes, tending towards zero, minimally affecting the peak. Conversely, increasing refLW initially leads to peak narrowing, but exceeding a certain point introduces negative side lobes.Optimal peak refinement occurs when refLW matches the original line width (originalLW) of the peaks, avoiding negative lobes. If refLW is larger than originalLW, further narrowing of the central peak is accompanied by the emergence of negative lobes. On the other hand, when refLW is less than originalLW, narrowing diminishes and no lobes are formed.The figure below demonstrates the influence of different Reference Line Width settings in ElPulpo processing. Again, the cyan curve depicts the original spectrum, while the red curve represents the spectrum processed by ElPulpo. On the left, a Reference Line Width of 0.94, approximating the actual linewidth of the spectrum, is used. On the right, a slightly larger Reference Line Width of 1.14 Hz is applied. This adjustment leads to some excursions of the peaks into the negative domain, a direct consequence of the increased line width parameter.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_El_Pulpo_Reference_Line_Width_9ae1efe0c8.jpg" alt="Mestrelab Research: ElPulpo - Reference Line Width" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_El_Pulpo_Reference_Line_Width_9ae1efe0c8.jpg 245w," sizes="100vw" width="1259" height="439"><h3>Why ‘El Pulpo’? The Story Behind the Name:</h3>The reason why we have called the algorithm ElPulpo is that we imagine it as an octopus (but one with 13 tentacles) that crawls above the spectrum and, at each point, spreads its tentacles far enough (compared to the reference linewidths) to 13 different locations in the spectrum. It friendly ‘palpates’ the spectrum around those points and, using a separate multi-point interpolation algorithm, assesses the value of the complex spectrum at those pre-selected complex points. After that, using a composite Savitsky-Golay convolution filter, it uses the 13 values to extract a desired, theoretically determined combination of the original spectrum (derivative 0) with its higher derivatives (from 0 to M, where M is the ‘mode’ number), and then uses the computed value to replace the one of the point at which it has started.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_El_Pulpo_a_q_NMR_friendly_resolution_enhancement_algorithm_86d9924342.jpg" alt="Mestrelab Research: ElPulpo - a qNMR friendly resolution enhancement algorithm" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_El_Pulpo_a_q_NMR_friendly_resolution_enhancement_algorithm_86d9924342.jpg 245w," sizes="100vw" width="1200" height="572">The spreading of the octopus tentacles before getting a feel of the spectrum is essential to make the method (and especially its noise propagation factor) little sensitive to spectrum digitization that may range from quite poor (common for narrow peaks in NMR spectroscopy) to very dense, even magnitudes higher than necessary.&nbsp;

ElPulpo: a qNMR friendly resolution enhancement algorithm

The AMPER trade fair, held annually at the Brno Exhibition Centre, is the largest international trade fair for electrical engineering, electronics and energy in the Czech Republic and Slovakia. At this year’s fair, the research team led by Petr Neugebauer from <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/companies/36">CEITEC</a> BUT is presenting the revolutionary FRASCAN II spectrometer, an electron spin resonance spectrometer with a frequency of 329 GHz. This unique spectrometer enables the study of biomolecules, such as proteins, with increased sensitivity, and will have applications in drug development, disease diagnostics, as well as materials engineering. The instrument impressed the expert jury at the fair, which awarded it the prestigious Golden AMPER Aaard.FRASCAN II is a unique extension for NMR spectrometers that allows the simultaneous use of three advanced techniques – electron paramagnetic resonance, nuclear magnetic resonance (NMR) and dynamic nuclear polarization – in a single system. The combination of the first two techniques gives the possibility of a more versatile and efficient use of NMR systems. The third technique allows to increase the sensitivity of the measurements, making detailed analysis of materials at the microscopic level possible.<figure class="image"><img style="aspect-ratio:1600/1200;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/CEITEC_Revolucni_spektrometr_FRASCAN_II_a6c63f0662.jpeg" alt="CEITEC: Revolutionary spectrometer developed by CEITEC BUT team wins Golden AMPER 2025 award" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_CEITEC_Revolucni_spektrometr_FRASCAN_II_a6c63f0662.jpeg 208w," sizes="100vw" width="1600" height="1200"></figure>To put the spectrometer’s capabilities into perspective, it operates at frequencies 100 times higher than those used in mobile phones and generates a magnetic field 10 times stronger than those found in industrial scrap magnets. This immense power allows for the study of microscopic interactions that are essential to understanding complex biological and chemical processes.The device finds applications not only in basic research, but also in materials engineering, the pharmaceutical industry and quantum computing. “It gives scientists deeper insight into the structure of biomolecules, semiconductors and other substances, and allows them to perform complex experiments without the need for several separate instruments. The advantages of FRASCAN II also include low acquisition costs, compatibility with existing NMR systems and easy installation,” said project leader Petr Neugebauer, who heads the Magneto-Optical and THz Spectroscopy research group at CEITEC BUT.<figure class="image"><img style="aspect-ratio:1600/1131;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/CEITEC_Konicek_Frascan_II_skladacka_47a045499f.jpg" alt="CEITEC/Koníček: Frascan II as a jigsaw puzzle" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_CEITEC_Konicek_Frascan_II_skladacka_47a045499f.jpg 221w," sizes="100vw" width="1600" height="1131"></figure>Petr Neugebauer and his colleagues presented the spectrometer at the AMPER trade fair, which filled halls P and F at the Brno Exhibition Centre from 18 to 20 March. The fair is primarily attended by engineers, managers, energy engineers, salesmen, designers, revision engineers, programmers, technologists, representatives of cities and municipalities, investors and other specialists. Peter Neugebauer’s team exhibited alongside CEITEC BUT start-ups Lightigo and Cactux together with other Brno University of Technology (BUT) faculties in the so-called Inovatorium."Nowadays, the link between technical universities and industrial practice not only in the field of education of experts - graduates in technical fields - but also through cutting-edge research belongs among fundamental criteria for the competitiveness of universities. This rests above all on the ability of people to create values that are beneficial. It is also the best role model for applicants to technical and science studies, which are in short supply despite the huge demand from industry. It is gratifying for me to see that students are among the exhibitors, whether as part of research teams or as individual exhibitors. Thanks to the lively activity of the Brno Exhibition Centre, trade fairs such as AMPER are an important platform not only for presenting great results to the professional community, but also for communicating with those who may still be deciding on their future professional paths and their studies. Many of the exhibited technologies in the field of electrical engineering and electronics, power engineering or electromobility sometimes seem to belong to the realm of science fiction. Autonomous systems and control, artificial intelligence and self-learning technologies, but also their cutting-edge applications in space technology, biomedical engineering, electron microscopy, semiconductor technology, communication technology or cybersecurity represent the pinnacle of human ingenuity today and are our future. To see where technology is moving every year is fascinating and when someone falls under its spell, they have endless opportunities for self-realization," summarizes the Rector of Brno University of Technology, Ladislav Janíček.The expert committee of the Golden AMPER competition always assesses the exhibits during the first day of the fair and decides on the most beneficial exhibit of the fair. The FRASCAN II project won in its category and was among the 5 awarded out of the total competition of 22 exhibits.<figure class="image"><img style="aspect-ratio:1600/1066;" src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/AMPER_Slavnostni_predavani_Zlateho_AMPERU_vyvojarum_spektrometru_FRASCAN_II_z_CEITEC_VUT_ce85c6f675.jpg" alt="AMPER: Ceremonial awarding of the Golden AMPER to the developers of the FRASCAN II spectrometer from CEITEC BUT." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_AMPER_Slavnostni_predavani_Zlateho_AMPERU_vyvojarum_spektrometru_FRASCAN_II_z_CEITEC_VUT_ce85c6f675.jpg 235w," sizes="100vw" width="1600" height="1066"></figure>“It is a great honour for us to receive the Golden AMPER award. We had very strong competition, not only from BUT and other universities, but also from industry. We are therefore proud that the result of our many years of effort caught the attention of the jury and won their recognition. We see this as motivation to continue developing cutting-edge devices and as confirmation that devices developed mainly for basic research can compete with the latest industrial innovations,” comments Petr Neugebauer. Together with colleagues who have been involved in the design of FRASCAN II, he will be available at the fair until Thursday, when this year’s AMPER officially ends.“I am very pleased that the team's efforts have been awarded, but above all, with the fact that our University is successfully promoting its applied results in the field of high technology. There is perhaps nothing more motivating than being recognised by a renowned professional community. I congratulate the whole team on winning the award for this unique product,” Ladislav Janíček commented on the success of his colleagues.

Revolutionary spectrometer developed by CEITEC BUT team wins Golden AMPER 2025 award

In the week from March 31, the following webinars await you in the field of atomic and molecular spectroscopy and spectrometry<blockquote><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinars">👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</a>👉 Search and filter in the largest global database with over 4 500 GC, LC, MS and spectroscopy webinars.</blockquote><h5>1. Phenomenex: SPE Sorbent Quest: Discovering the Ideal Solution</h5><ul style="list-style-type:disc;"><li style="tab-stops:list 36.0pt;">Tuesday, April 1, 2025, 18:00 CEST</li><li style="tab-stops:list 36.0pt;"><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4917">Registration</a></li></ul>Learn how to select the ideal SPE sorbent based on your analytes and impurities.<h5>2. Anton Paar: Automotive and aerospace</h5><ul style="list-style-type:disc;"><li style="tab-stops:list 36.0pt;">Tuesday, April 1, 2025, 19:00 CEST</li><li style="tab-stops:list 36.0pt;"><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4454">Registration</a></li></ul>This webinar focuses on the critical testing of automotive and aerospace components, with an emphasis on evaluating the performance of functional coatings used in these industries.<h5>3. Bruker: TD-NMR Solutions for the Food &amp; Feed Industries: QA / QC and Research with Ease</h5><ul style="list-style-type:disc;"><li style="tab-stops:list 36.0pt;">Wednesday, April 2, 2025, 15:00 CET</li><li style="tab-stops:list 36.0pt;"><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4893">Registration</a></li></ul>Join us for an insightful webinar where we will explore how to use the full potential of TD-NMR with our minispec solutions in the food and feed industry.

Webinars LabRulezICPMS Week 14/2025

<h4>Introduction</h4>Since the very first release of <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1081">Mnova</a>, we have been (and still are!) very fortunate to include in the software the prediction of NMR spectra provided by Modgraph Consultants. It is really a privilege to offer prediction capabilities developed by the pioneers and leaders in the field for so many years. Nowadays, when Machine and Deep Learning techniques are so popular, it is worth remembering that the predictions commercialized by Modgraph have used Neural Networks (in addition to other methods, vide infra) for more than 25 years already.Modgraph pioneered the concept of combining several NMR prediction methods. For example, in the case of 13C Prediction, Modgraph combines a Neural Network prediction with the so-called <a target="_blank" rel="noopener noreferrer" href="http://www.modgraph.co.uk/product_nmr_HOSE.htm">HOSE prediction</a>, both developed by Professor Wolfgang Robien of the University of Vienna and recognized as to offer the most reliable C13 NMR predictions for many years. They have implemented a procedure that selects the “Best” C13 prediction for each atom from the two prediction methods (Neural Network + HOSE).Based on the idea that different predictors can be combined to form a potentially better predictor, we have added more predictors since Mnova version 14 which are combined (using a Bayesian approach) with two main objectives: (1) Improve overall prediction accuracy (2) Reduce the number of prediction outliers.<h4>The need of an ensemble NMR Prediction</h4>Leaving aside slow quantum mechanical (QM) calculations, usually by the gauge-invariant atomic orbital (GIAO), all fast NMR prediction methods use in one form or other databases of assigned data. In a nutshell, we can consider the following fast prediction approaches:<ul><li>Increments methods (look-up tables of fragments)</li><li>HOSE-code methods</li><li>Machine Learning methods</li></ul>The first two methods perform quite accurately as long as the predicted atom is well represented in the internal data base.However, no matter how large the database used, it is going to be extremely tiny compared to the actual chemical space (i.e. the universe of possible compounds). For example, there are more than 166 billion organic molecules up to 17 atoms of C, N, O, S, and halogens, sizes compatible with many drugs [1]. And if we consider larger molecules (e.g. MW up to 500), the best guess for the number of plausible compounds is around 1060. There is therefore an effectively endless frontier.On the other hand, whilst Machine Learning (ML) methods are known to show a higher extrapolation/interpolation power, the accuracy of the prediction will nevertheless be compromised to some extent by the similarity of the chemical environment of the atom to be predicted as compared to the data set used to train the ML model.In summary, the accuracy of these fast NMR predictors depends, to a greater or lesser extent, on the contents of the assigned database. And whilst there are very large databases such as those provided by Modgraph 13C NMRPredict, it will be impossible to cover the full chemical universe.But what if different prediction algorithms, trained with different data sets, are used together? In principle, one might expect that any deficiency of one of the available predictors can be compensated by any of the other predictors. This could help not only to get more accurate predictions but also to reduce the number of prediction outliers where the predicted values were exceptionally poor for a particular individual predictor.Actually, in the field of Machine Learning, the concept of combining multiple learning algorithms &nbsp;(e.g. classifiers) is quite popular and it is known as Ensemble Learning.<h4>Ensemble NMR Prediction</h4>Suppose that a chemical shift has been estimated by several ‘predictors’ and that each estimator can characterize in some way the ‘reliability’ of its own estimate (i.e. prediction confidence interval).How should one combine the various partial predictions and derive the statistical characteristics of the final outcome? This is a wide area of study, as there are many different special situations (contexts). A very naïve approach would consist in simply averaging the values. A weighted average using the confidence interval of each predictor would be probably a better approach. We have implemented a Bayesian mechanism that uses the information of the individual predicted chemical shifts (such as their distances) as well as their corresponding confidence intervals. A detailed description of the method is beyond the scope of this entry, but will be published elsewhere later.The overall idea is illustrated in the figure below. Mestrelab and Modgraph predictions are executed in the background. Each predictor gives both chemical shifts (δ) and an estimate of its reliability (σ). Next, those individual values are combined together to yield a final chemical shift and reliability.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_1_Combination_of_several_individual_predictors_to_yield_a_final_prediction_7cd81fd8ca.jpg" alt="Mestrelab Research: Figure 1 - Combination of several individual predictors to yield a final prediction" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_1_Combination_of_several_individual_predictors_to_yield_a_final_prediction_7cd81fd8ca.jpg 245w," sizes="100vw" width="895" height="380">In practice, this is how it works in Mnova. First of all, it is necessary to check the 1H or 13C Prediction options to ensure that different predictions are available. This might depend upon the licenses installed, but assuming that they are available, the options should look like this:<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_2_13_C_Prediction_options_in_Mnova_14_f3196b0f82.jpg" alt="Mestrelab Research: Figure 2 - 13C Prediction options in Mnova 14" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_2_13_C_Prediction_options_in_Mnova_14_f3196b0f82.jpg 182w," sizes="100vw" width="354" height="304">For the moment, Modgraph NMRPredict Server can be ignored. If the other two options are checked, when a prediction is issued, Mnova runs several predictors in the background. First, Mestrelab Predictor, which in fact, is formed by two different Machine Learning predictors (and both trained with different assigned data). Next, Modgraph Predictor is also executed (which in turn, uses two different predictors, vide supra). Finally, Mnova uses the Bayesian algorithm to combine all the individual chemical shifts and confidence intervals to yield the final predicted chemical shifts and confidence intervals.As a result, Mnova will show the unified, final results, but it is possible to visualize the individual values for each predictor by inspecting the Mnova log file, although this will not be covered in this post.<h4>Some results</h4>To illustrate the benefits offered by the combination of several predictors a simple exercise has been conducted. A small set of 13 assigned molecules abstracted from the literature has been used. This was done by an internship student who had no knowledge about the contents of the Mnova prediction assigned DBs. In principle, the ideal set of molecules should be those that were not contained within the internal prediction DBs or used in the Machine Learning training sets. However, it was found that these molecules are actually pretty well represented in the internal DBs, as shown in Table 1. It can be seen that most of the Carbon atoms can be described by 4 or 5 shells. This is not a coincidence: it confirms the high quality (and huge size) of the Modgraph’s 13C HOSE DB!<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Table_1_Distribution_of_number_of_shells_for_the_molecules_used_in_this_test_9ac66b645e.jpg" alt="Mestrelab Research: Table 1 - Distribution of number of shells for the molecules used in this test." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Table_1_Distribution_of_number_of_shells_for_the_molecules_used_in_this_test_9ac66b645e.jpg 245w," sizes="100vw" width="252" height="125"> Nevertheless, bearing this point in mind, this small set of molecules should be good enough for this simple exercise. The overall results are summarized in Table 2.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Table_2_Mean_absolute_errors_for_the_individual_and_ensemble_predictor_f01a1974d9.jpg" alt="Mestrelab Research: Table 2 - Mean absolute errors for the individual and ensemble predictor" width="194" height="100"> First, it can be observed that the Mean Absolute Error (MAE) of Modgraph is remarkably low (1.63 ppm), reflecting the previous point that showed that most of the atoms in the test set are represented by 4 or 5 shells. The other two predictors (Machine Learning 1 and Machine Learning 2) also yield very good results, although slightly worse than Modgraph.The question is: can those 3 predictors be combined in such a way that the result is better than all the individual predictors? That is the goal of the ensemble predictor and, as it is shown in Table 1, this is indeed the case: the ensemble predictor has a MAE = 1.3, a value which, in the context of 13C NMR prediction can be considered as exceptionally good.Somehow, the ensemble predictor attempts to compensate any deficiencies of any of the individual predictors. For this to work, it is crucial that each predictor provides a reliable confidence interval and a very significant effort has been put into that. Additional insights can be extracted by analyzing the histograms of the prediction errors for the individual and final ensemble predictors. They are shown in Table 3 and Figure 3.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Table_3_Distribution_of_prediction_errors_for_the_different_individual_predictors_as_well_as_for_the_final_ensemble_result_4107e5f4d6.jpg" alt="Mestrelab Research: Table 3 - Distribution of prediction errors for the different individual predictors as well as for the final, ensemble result." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Table_3_Distribution_of_prediction_errors_for_the_different_individual_predictors_as_well_as_for_the_final_ensemble_result_4107e5f4d6.jpg 239w," sizes="100vw" width="1321" height="862"><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_3_Histrogram_plot_corresponding_to_the_data_shown_in_Table_3_b7511c7058.jpg" alt="Mestrelab Research: Figure 3 - Histrogram plot corresponding to the data shown in Table 3" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_3_Histrogram_plot_corresponding_to_the_data_shown_in_Table_3_b7511c7058.jpg 245w," sizes="100vw" width="342" height="207"> The most obvious conclusion that can be drawn from these histograms is that the ensemble method helps to group the prediction error around the low MAE zone and hence, reduce the number of large prediction errors. In other words, this method assigns a higher weight in the final prediction result to that prediction with a smaller confidence interval. However, it is important to bear in mind that this is an oversimplification as the Bayesian algorithm not only uses the confidence interval but also the distance in the predicted chemical shifts amongst the different predictors.To complement this article, &nbsp;you can see some some results for 1H NMR data in the this blog post where a few assigned molecules were taken from the literature.

Ensemble NMR Prediction

Our Library never stops expanding. What are the most recent contributions to LabRulezICPMS Library in the week of 31th March 2025? Check out new documents from the field of spectroscopy/spectrometry and related techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT SPECTROSCOPY/SPECTROMETRY RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">LabRulezGCMS</a> libraries.</blockquote>This week we bring you application notes by Agilent Technologies and Shimadzu and other document by Thermo Fisher Scientific!<h3>1. Agilent Technologies: Enhanced RoHS Compliance Testing with Agilent <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library?manufacturerItems=1&amp;search=5800+ICP-OES&amp;sources=GCMS_EN-ICPMS_EN">5800 ICP-OES</a></h3>Accurate measurement of multiple elements including Cd, Cr, Pb, and Hg in plastic materials<ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_rohs_compliance_testing_5800_icp_oes_5994_8252en_agilent_d8b5f5a791.pdf">Full PDF for download</a></li></ul>The volume of waste electrical and electronic equipment (WEEE) is one of the fastest-growing waste streams worldwide. Over 62 million tonnes was generated globally in 2024.1 However, only a small fraction of this waste is properly recycled, contributing to environmental pollution and the loss of valuable materials. To address this issue and to improve the safety of electrical and electronic equipment (EEE), the EU first introduced the Restriction of Hazardous Substances (RoHS) directive in 2003.2 By restricting the use of specific hazardous materials such as lead, mercury, cadmium, hexavalent chromium, and certain flame retardants, RoHS helps ensure that products are safer for both consumers and the environment.3 As the design, type, and production of EEE evolve, ensuring compliance with RoHS regulations becomes increasingly challenging for manufacturers, importers, and distributors. Plastics, such as polyethylene (PE), polycarbonate, polystyrene, polyethylene terephthalate (PET), polyvinylchlorate (PVC), and acrylonitrile butadiene styrene (ABS), are often used in EEE because of their unique properties and cost-effectiveness.4 Manufacturers must rigorously test these materials using advanced analytical techniques to detect and quantify restricted substances, ensuring compliance with the stringent limits set by the directive. Among these techniques, Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) is one of the most effective tools for analyzing elements in plastics in accordance with RoHS regulations.5&nbsp;This application note describes a RoHS-compliant testing method for the multi-elemental analysis of plastics using an Agilent 5800 Vertical Dual View (VDV) ICP-OES. The methodology includes detailed procedures for sample preparation of a PE Certified Reference Material (CRM) and two real-life plastic materials used in EEE, instrument parameters, and performance evaluation. Quantitative results for arsenic (As), cadmium (Cd), chromium (Cr), lead (Pb), mercury (Hg), tin (Sn), antimony (Sb), sulfur (S), and zinc (Zn) are presented. The data set demonstrates the suitability of the method for supporting manufacturers in achieving RoHS compliance with a high level of efficiency and accuracy.<h4>Results and discussion</h4><h5>Sample analysis – spike recovery and precision&nbsp;</h5>Spike recovery tests in a sample matrix are an effective way to evaluate the reliability of the sample preparation and/or analytical methods, especially when suitable CRMs are unavailable. In this study, in addition to the analysis of the CRM, two real-life samples (A and B) were analyzed using the 5800 VDV ICP-OES. The measured concentrations of the analytes and spike recovery results are shown in Table 6. The spike recoveries for all analytes were within 94 to 108%, except for Sn in sample A, which had a spike recovery of 88%. This lower recovery could be due to the high measured concentration of Sn in sample A.&nbsp;However, the recovery of Sn in the CRM was 104%, assuring the method’s accuracy. The %RSD of the spike recovery measurements (n=3) was used to evaluate the method’s precision. As shown in Table 6, the spike recovery RSDs were ≤2.3% for all nine analytes in both samples A and B. This method validation data confirms the effectiveness of the microwave digestion sample preparation procedure for these materials. The results also demonstrate the excellent reproducibility and reliability of the 5800 VDV ICP-OES method for the analysis of complex plastic matrices.<h4>Conclusion&nbsp;</h4>The Agilent 5800 VDV ICP-OES was used for the quantitative analysis of nine elements including RoHS-specified elements, Cd, Cr, Pb, and Hg, in plastics that are typically used in electrical and electronic equipment (EEE). The samples included a plastic-based CRM (ERM-EC 681, polyethylene) and two real-life plastic matrices used in consumer electronics and electric vehicles. A one-stage microwave digestion sample preparation procedure ensured the complete digestion of these tough thermoplastic materials, facilitating accurate analysis by ICP-OES.&nbsp;The 5800 ICP-OES demonstrated outstanding sensitivity, accuracy, and stability, making it a reliable solution for EEE manufacturers required to comply with RoHS or equivalent testing standards. The Intelligent Rinse software feature of Agilent ICP Expert Pro streamlined operations by automatically adjusting rinse times based on user-defined thresholds, saving time and resources, and lowering the overall costs of analysis. This study highlights the 5800 ICP-OES instrument’s capability to deliver precise and consistent results, supporting the industry’s need for rigorous and reliable RoHS compliance testing.<h3>2. Shimadzu: Simultaneous Multi-Element Analysis of Farmland Soil ExtractsUsing the <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library?manufacturerItems=3&amp;search=ICPE-9820&amp;sources=ICPMS_EN">ICPE-9820</a>&nbsp;</h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00815_en_bd40243933.pdf">Full PDF for download</a></li></ul><h4>User Benefits:</h4><ul><li>The ICPE-9820 can quickly analyze farmland soil for multiple elements simultaneously.</li><li>The ICPE-9820 can analyze high matrix samples without dilution, such as farmland soil solution extracts.</li></ul>Since soil contains constituents essential for crop growth that affect yield and quality, there is increasing demand for soil testing to help maintain optimum concentrations of soil constituents. Soil testing can determine the concentrations of these constituents and then create an optimized fertilization regimen to adjust them. Elemental analysis in soil testing is typically performed with an atomic absorption spectrophotometer (AAS). However, as soil testing becomes more common, there is a growing demand for faster soil analysis.&nbsp;The ICPE-9820, an inductively coupled plasma atomic emission spectrophotometer (ICP-AES) offers a wide dynamic range and can analyze multiple elements simultaneously. Soil testing analyzes soil for a large number of elements, and the ICPE-9820 can perform extremely efficient analyses that measure major and trace constituentssimultaneously.&nbsp;In this Application News, the ICPE-9820 analyzed farmland soil solution extracts for exchangeable constituents, available boron, trace elements and cadmium. And a spike recovery test and a dilution test were then performed to validate this analytical method.<h4>Conclusion&nbsp;</h4>In this Application News, the ICPE-9820 and extraction reagents normally used in soil testing were used to analyze three farmland soil solution extracts for exchangeable constituents, available boron, trace elements and cadmium. The results from validation testing show the analytical method was accurate. Using an axial view and radial view of plasma for different purposes allowed major constituents and trace constituents to be measured simultaneously without diluting samples for individual target analytes.<h3>3. Thermo Fisher Scientific: Driving productivity through reliable analysis with reduced complexity</h3><ul><li>Other document (case study)</li><li><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/cs_003220_tea_icp_ms_icap_mx_series_element_cs003220_na_en_b888bf9432.pdf">Full PDF for download</a></li></ul>Element Material Testing Group is one of the world’s leading providers of testing, inspection, and certification. Element offers one of the most comprehensive ranges of materials testing services available in the Testing, Inspection, and Certification (TIC) sector that covers materials selection, application, and performance testing as well as failure analysis testing services. With over 9,000 employees and 270 laboratories, Element is providing their services worldwide to 55,000 customers working in diverse sectors including aerospace, energy, environmental, industrials, and life sciences.&nbsp;The Element Edmonton laboratory is ISO 17025 accredited, specializing in inorganic analysis. With three <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products?category=228&amp;manufacturerItems=3">ICP-MS</a> and five<a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products?category=251&amp;manufacturerItems=3"> ICP-OES</a> systems, it analyzes for inorganic metals in soils and waters. Typical clients come from different industries such as oil and gas, construction, agriculture, municipal drinking water, and many more.&nbsp;Alexsandra Robert is a senior scientist who has been working with the company for 20 years, with over 15 years of experience with ICP analysis. ICP-MS analyses performed at the Edmonton facility are primarily testing for heavy metal contaminant levels in soil and water. “As the primary production lab for Element in Alberta, we currently analyze over 40,000 soils and 15,000 waters annually for metals,” stated Alexsandra.&nbsp;Analysis of soils and waters for elemental contaminants or minerals is typically performed using either Inductively Coupled Plasma – Optical Emission Spectroscopy (ICP-OES) or Inductively Coupled Plasma – Optical Mass Spectroscopy (ICP-MS) to satisfy the different analytical and regulatory requirements of customers. “The choice between ICP-OES and ICP-MS is largely driven by factors such as required detection limits, number of analytes, regulatory guidelines, and type of information requested by our clients,” Alexsandra further illustrated.Busy analytical testing laboratories experience tremendous workloads and need to ensure that reliable results are delivered to their valued customers in time. Alexsandra noted, “Achieving reliable analytical results with minimum time and resources is very critical to the overall success of any analytical laboratory.” A Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1487">iCAP™ MSX ICP-MS</a> driven by Thermo Scientific™ <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/products/1489">Qtegra™ Intelligent Scientific Data Solution Software</a> was added to the instrumental portfolio of the Element laboratory in Edmonton and has been in use for testing of environmental samples including ground waters, lake waters, surface waters, and different types of soil samples. Whereas the analysis of water samples is relatively straightforward, soil samples need to be acid digested either by microwave or hot plate digestion before introducing them into the ICP-MS for analysis. Samples are typically diluted off-line prior to analysis using ultrapure diluent to ensure that total dissolved solids in samples do not exceed the tolerance level of ICP-MS instruments. Alexsandra provided insight on the typical workflow of an environmental laboratory, “For laboratories analyzing hundreds of samples every day, off-line liquid dilution is a tedious, error-prone, and expensive analytical step as it requires time, manual intervention, and expensive reagents and apparatus.”

News from LabRulezICPMS Library - Week 14, 2025

<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/article/5170">Get ready for Mbook 4.0!</a> This release introduces a modern, redesigned interface with intuitive navigation and an advanced search filtering system, making ELN management more efficient and user-friendly than ever. With a refined role architecture, enhanced experiment setup, and upgraded inventory management, Mbook 4.0 is built to optimize your laboratory workflow.With Mbook 4.0, effortlessly track projects, manage inventory, generate reports, and collaborate seamlessly - all designed to enhance efficiency and optimize every stage of your workflow. Discover the latest features and improvements below and take your chemistry lab management to the next level.<h4>1. Modern Interface, Multi-Session, and Cross-Device Compatibility</h4>Mbook 4.0 presents a refreshed interface with an intuitive design that simplifies navigation and enhances usability. The improved system integrates advanced filters, enabling you to efficiently search for projects, experiments, groups, users, compounds, or bottles in just a few clicks.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_1a_Redesigned_Mbook_interface_3d3f9b7156.webp" alt="Mestrelab Research: Figure 1a. Redesigned Mbook interface" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_1a_Redesigned_Mbook_interface_3d3f9b7156.webp 245w," sizes="100vw" width="1920" height="1080">A major productivity boost comes with multi-session support, allowing users to open and manage multiple sessions simultaneously in separate browser tabs or windows. Effortlessly switch between projects without losing progress, compare data across different experiments, or explore your inventory while reviewing a reaction-all without losing progress.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_1b_Multitasking_with_multiple_Mbook_sessions_8e72fa13db.webp" alt="Mestrelab Research: Figure 1b. Multitasking with multiple Mbook sessions" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_1b_Multitasking_with_multiple_Mbook_sessions_8e72fa13db.webp 245w," sizes="100vw" width="1920" height="1080">Additionally, Mbook is now fully compatible with web browsers on tablets and phones, providing cross-device accessibility, ensuring you can access your ELN anytime, anywhere.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_1c_Mbook_accessible_across_different_devices_a5b4acfe7b.webp" alt="Mestrelab Research: Figure 1c. Mbook accessible across different devices." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_1c_Mbook_accessible_across_different_devices_a5b4acfe7b.webp 245w," sizes="100vw" width="1920" height="1080"><h4>2. Advanced Roles and Customizable Permissions</h4>Mbook 4.0 introduces an enhanced additive role and permissions system, enabling organizations to tailor user access according to specific needs. Assign different roles to users and customize specific permissions for each role or combination of roles, ensuring improved security, seamless collaboration, and optimized workflow efficiency.To further enhance security, new users are required to verify their email before gaining access, ensuring that only legitimate accounts are activated.The new “Inventory manager” role has been introduced to streamline stock management, making it ideal for users dedicated to handling inventory tasks. This role can also be assigned alongside other responsibilities, offering flexibility in lab operations and ensuring more efficient resource management.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_2_New_roles_and_permissions_workflow_including_the_Inventory_manager_role_a7bdbc47ae.webp" alt="Mestrelab Research: Figure 2. New roles and permissions workflow, including the Inventory manager role" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_2_New_roles_and_permissions_workflow_including_the_Inventory_manager_role_a7bdbc47ae.webp 245w," sizes="100vw" width="1920" height="1080"><h4>3. Inventory Improvements</h4>With the new filter capabilities, locating any compound in the Compound DB or in the Stockroom is faster and more efficient, streamlining your Inventory inquiries.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_3a_Advanced_filters_for_quick_compound_search_in_Mbook_Inventory_98a1763802.webp" alt="Mestrelab Research: Figure 3a. Advanced filters for quick compound search in Mbook Inventory" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_3a_Advanced_filters_for_quick_compound_search_in_Mbook_Inventory_98a1763802.webp 245w," sizes="100vw" width="1920" height="1080">Another key feature is the Bottles stock report, now available as a CSV file. This report provides a detailed overview of all bottle-related data in Mbook, allowing for more efficient inventory tracking and seamless in-situ stock verification.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_3b_New_Bottles_Export_report_in_CSV_format_5cea350130.webp" alt="Mestrelab Research: Figure 3b. New Bottles Export report in CSV format" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_3b_New_Bottles_Export_report_in_CSV_format_5cea350130.webp 245w," sizes="100vw" width="1920" height="1080"><h4>4. New Experiments capabilities</h4><h5>Improved reaction scheme</h5>Easily clone compounds with a single step, eliminating the need to redraw molecules and saving valuable time.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_4a_9edb852456.webp" alt="Mestrelab Research: Figure 4a. Clone compounds within a reaction scheme" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_4a_9edb852456.webp 245w," sizes="100vw" width="1920" height="1080"><h5>Enhanced text editor</h5>The experiment description section now includes:<ul><li>New formatting options: customizable text sizes, headers, background text colors.</li><li>The ability to insert images, links, formulas, tables, and quotes.</li><li>Image upload support directly from your PC, tablet, or phone for quick documentation.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_4b_Improved_text_editor_with_enhanced_features_d895ce7a10.webp" alt="Mestrelab Research: Figure 4b. Improved text editor with enhanced features" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_4b_Improved_text_editor_with_enhanced_features_d895ce7a10.webp 245w," sizes="100vw" width="1920" height="1080"><h4>5. Enhanced Printable Reports</h4>All reports in Mbook have been redesigned for a more professional look, ensuring they align with your organization’s branding and compliance needs.<ul><li>Customization Options: Display your organization’s logo or add compliance signing fields.</li><li>Improved Performance: A new report engine significantly reduces generation time, allowing for faster access to reports.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_5_Updated_Mbook_report_templates_6dfdb264e4.webp" alt="Mestrelab Research: Figure 5. Updated Mbook report templates" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_5_Updated_Mbook_report_templates_6dfdb264e4.webp 245w," sizes="100vw" width="1920" height="1080"><h4>6. Compound Exportation</h4>Mbook 4.0 now supports exporting compounds from the Compound Database as CSV or SDF files. Whether you need to export a single compound or a fully configurable list, this feature provides flexibility tailored to your workflow.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_6_Export_Compound_DB_as_CSV_or_SDF_files_88cde33463.webp" alt="Mestrelab Research: Figure 6. Export Compound DB as CSV or SDF files" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_6_Export_Compound_DB_as_CSV_or_SDF_files_88cde33463.webp 245w," sizes="100vw" width="1920" height="1080"><h4>7. Mnova Console Upgrade</h4>The Mnova console in Mbook 4.0 has been updated to version 15.1, bringing enhanced data processing, visualization, and reporting capabilities.<ul><li>Background Processing: The Mnova console now runs in the background, allowing you to continue working in Mbook while receiving a notification once processing is complete.</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Figure_7_Continue_working_in_Mbook_while_Mnova_15_1_processes_data_in_the_background_24c5a3aafd.webp" alt="Mestrelab Research: Figure 7. Continue working in Mbook while Mnova 15.1 processes data in the background" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Figure_7_Continue_working_in_Mbook_while_Mnova_15_1_processes_data_in_the_background_24c5a3aafd.webp 245w," sizes="100vw" width="1920" height="1080">

Mbook 4.0 What’s New – Top Features

In a laboratory environment, water quality plays a crucial role in conducting analytical methods, preparing chemical solutions, and ensuring the accuracy and reproducibility of experiments. Even minimal contamination can negatively impact analytical results, making it essential to ensure an appropriate level of water purity.&nbsp;Modern laboratory applications require different levels of water purification depending on the specific process requirements, and the choice of a suitable system depends on several factors, including the quality of the feed water, the required purity, the technological solution, and operational costs. This article focuses on the key aspects to consider when selecting a laboratory water purification system.<h4>Required Water Quality&nbsp;</h4>When selecting a water purification system, it is essential to determine the required water quality according to its intended use:&nbsp;<ul><li>Type I (ultrapure water) – suitable for sensitive analytical methods such as HPLC, ICP-MS, or PCR.&nbsp;</li><li>Type II (pure water) – used for buffer preparation, culture media, or clinical applications.&nbsp;</li><li>Type III (technical water) – suitable for washing laboratory glassware, autoclaves, or other technical applications.&nbsp;</li></ul><blockquote><a target="_blank" rel="noopener noreferrer" href="https://watrex.com/download/Watrex_Water_2024.pdf?utm_source=labrulez&amp;utm_medium=propagace&amp;utm_campaign=labrulez_clanky">View the Watrex Praha Water System Catalog.&nbsp;</a></blockquote><h4>Feed Water Quality&nbsp;</h4>Before selecting a system, it is advisable to analyze the feed water, which may come from the municipal water supply or pre-treated sources, to allow the supplier to recommend the most suitable system for your needs. Parameters such as ion content, organic substances, and microbial contamination can influence the suitability of a specific system.&nbsp;<h4>Purification Technologies&nbsp;</h4>Modern water purification systems combine several technologies to achieve the required purity:&nbsp;<ul><li>Filtration – mechanical filtration is the first step in the purification process, removing solid particles such as sediments, rust, and other mechanical impurities. Filters with different pore sizes (e.g., 5 μm or 0.2 μm) are used depending on the required water purity.&nbsp;</li><li>Activated Carbon – this step removes chlorine, organic contaminants, and certain volatile organic compounds (VOCs). Activated carbon absorbs chemicals that could affect analytical methods or cause unwanted reactions.&nbsp;</li><li>Reverse Osmosis (RO) – one of the most effective methods for removing dissolved salts, heavy metals, bacteria, and most organic impurities. This technology uses a semi-permeable membrane that allows water to pass through while retaining most contaminants, significantly reducing water conductivity.&nbsp;</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Watrex_10_obr_2_f34963c57b.jpg" alt="Watrex img.2: Reverse osmosis filter connection scheme. " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Watrex_10_obr_2_f34963c57b.jpg 245w," sizes="100vw" width="1600" height="947"><ul><li>Deionization (DI) – this method uses ion exchange resins to replace cations (e.g., Ca²⁺, Mg²⁺, Na⁺) and anions (e.g., Cl⁻, SO₄²⁻) with hydrogen (H⁺) and hydroxide (OH⁻) ions, resulting in nearly ion-free water. This technology is essential for producing ultrapure water.&nbsp;</li><li>Ultraviolet (UV) Radiation – used for water disinfection and organic matter breakdown. UV radiation at a wavelength of 185 nm effectively reduces total organic carbon (TOC) content, while UV at 254 nm is used for bacterial and viral inactivation.&nbsp;</li><li>Ultrafiltration (UF) – this technology utilizes membranes with pore sizes smaller than 0.01 μm, effectively removing bacteria, endotoxins, pyrogens, and other biological contaminants. It is essential in applications requiring the elimination of biological contamination, such as buffer preparation for cell cultures.&nbsp;</li><li>Electrodeionization (EDI) – an advanced technology combining ion exchange resins with an electrochemical regenerator, enabling continuous operation without chemical regeneration. The result is water with exceptionally low conductivity and minimal contamination.&nbsp;</li></ul><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Watrex_10_1_e24a944b21.jpg" alt="Watrex img.3: Types of purification technologies. " srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Watrex_10_1_e24a944b21.jpg 245w," sizes="100vw" width="1600" height="755">The choice of the right combination of these technologies depends on the required water purity and its laboratory application.&nbsp;<h4>Capacity and Flow Rate&nbsp;</h4>The system selection should match the laboratory's daily water consumption. For example, small laboratories may require 10–50 L/day, while large research facilities may need hundreds of liters per day. The system's flow rate should be sufficient for efficient operation and rapid container filling.&nbsp;<h4>Maintenance, Service, and Supplier Selection&nbsp;</h4>When selecting a system, it is important to consider operating costs, including filter replacement, resin exchange, and other components. Regular maintenance is essential for maintaining optimal functionality and water quality.&nbsp;In addition to technical parameters, the availability of spare parts and manufacturer service support should also be considered. Reputable suppliers typically offer warranty and post-warranty service, which is crucial for the long-term reliability of the system. Thanks to its own service team, <a target="_blank" rel="noopener noreferrer" href="https://watrex.com/?utm_source=labrulez&amp;utm_medium=propagace&amp;utm_campaign=labrulez_clanky">Watrex Praha</a> provides all needs from maintenance and service to the availability of all necessary spare parts and filters for its <a target="_blank" rel="noopener noreferrer" href="https://watrex.com/kategorie-produktu/water-purification/?utm_source=labrulez&amp;utm_medium=propagace&amp;utm_campaign=labrulez_clanky">own water systems</a> or HealForce brand water systems.<h4>Conclusion&nbsp;</h4>The selection of a laboratory water purification system should be carefully considered based on the specific requirements of the workplace. Key factors include the required water purity, feed water parameters, purification technologies, capacity, operating costs, and service availability. Investing in the right system ensures optimal conditions for laboratory experiments and the protection of sensitive analytical methods. At Watrex Praha, we are fully available to assist you in selecting the best solution for your needs! Contact us at watrex@watrex.com or visit our website at <a target="_blank" rel="noopener noreferrer" href="https://watrex.com/?utm_source=labrulez&amp;utm_medium=propagace&amp;utm_campaign=labrulez_clanky">www.watrex.com.</a>

Selection of a Water Purification System for the Laboratory: Key Factors and Recommendations

In the week from April 7, the following webinars await you in the field of atomic and molecular spectroscopy and spectrometry<blockquote><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinars">👉 DETAILS AND REGISTRATION IN THE WEBINARS SECTION</a>👉 Search and filter in the largest global database with over 4 500 GC, LC, MS and spectroscopy webinars.</blockquote><h5>1. Thermo Fisher Scientific: Simultaneous polyclonal antibody sequencing and epitope mapping by cryo-electron microscopy and mass spectrometry</h5><ul style="list-style-type:disc;"><li style="tab-stops:list 36.0pt;">Wednesday, April 9, 2025, 17:00 CEST</li><li style="tab-stops:list 36.0pt;"><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4919">Registration</a></li></ul>Learn how to characterize antigen-specific antibodies from serum using a combined cryo-EM and LC-MS/MS approach for simultaneous antibody sequencing and epitope mapping.<h5>2. Thermo Fisher Scientific: Enhancing Cement Quality Control with the ARL X900 Spectrometer</h5><ul style="list-style-type:disc;"><li style="tab-stops:list 36.0pt;">Thursday, April 10, 2025, 15:00 CEST</li><li style="tab-stops:list 36.0pt;"><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4920">Registration</a></li></ul>This session will demonstrate how the ARL X900 spectrometer ensures consistency and strength in cement products by providing accurate and reliable elemental analysis.<h5>3. Anton Paar: Optimizing Inline Analysis of Fruit and Vegetable-Based Foods</h5><ul style="list-style-type:disc;"><li style="tab-stops:list 36.0pt;">Thursday, April 10, 2025, 18:00 CEST</li><li style="tab-stops:list 36.0pt;"><a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/webinar/4557">Registration</a></li></ul>An overview of both bench-top and inline instruments to measure critical parameters including refractive index, density, concentration, etc., and sample preparation for heavy metal analysis.

Webinars LabRulezICPMS Week 15/2025

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

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SciY, a vendor-agnostic Bruker BioSpin division, drives R&D and manufacturing digitalization and automation. Its harmonized solutions cover experiment design, data management, analysis, automation, and AI readiness, empowering next-generation self-driving labs and factories.

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ChromSolutions Ltd was formed in 2004 and has a wealth of experience in sample preparation for chromatography and spectroscopy techniques. With over 120 years of collective experience ChromSolutions offer an independent source of advice and solutions for modern analytical challenges.

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WATREX Prague is the distributor and producer of HPLC techniques in the Czech Republic and Slovakia. Main Chromatografic and Related Techniques Supported: LC, GPC, IC, IEC, Automated SPE, LC Columns and special column packings, LC method development, Software development, Laboratory Robots.

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