<p><strong>MS/MS (Tandem) spectra can be used to identify unknowns employing library searches. This is accomplished in much the same approach as that employed for EI GC-MS with the NIST search software. The much improved NIST Search Version 2.4 is included with the 2020 library release.</strong> </p>
<p>I will attempt to introduce the user to the use of the <strong>NIST Version 2.4 search software</strong> employing NIST, Wiley, “crowd-sourced (MoNA)”, and user libraries for the <strong>identification of unknowns</strong>.</p>
<p>NIST has an ambitious program to extend their already comprehensive, high-quality MS/MS databases. </p>
<p>See the following link: <a href="https://littlemsandsailing.files.wordpress.com/2020/12/xiaoyu_yang_asms2020_presentation.pdf">NIST Pipeline for Extending MS/MS Libraries</a></p>
<p>This involves a very comprehensive process for <strong>selecting</strong> pertinent compounds for purchase and subsequent <strong>analyses</strong>. The problem with variability of the spectra is reduced by analyzing the samples on a <strong>variety of instruments</strong> at a <strong>variety of energy levels</strong> (20 steps). In addition, many different <strong>precursor ions</strong> and <strong>fragment ions</strong> are characterized (MSⁿ). This has already led to a very large high quality library of <strong>accurate mass MS/MS spectra in the 2020 release version</strong> (31K compounds/1.3 M spectra) and the effort is ongoing.</p>
<h3><strong>The Part II will cover:</strong></h3>
<p>Detailed Handouts including tables of content are available in the <a href="https://lcms.labrulez.com/library?search=lc%2Fms%20unknown%20identifications%20using%20msms%20libraries&amp;manufacturerItems=55">LabRulezLCMS library</a>.</p>
<ul>
<li>Introduction to Presenter, James Little</li>
<li>Table of Contents </li>
<li>Series of Talks: LCMS Unknown Identifications Using MSMS Libraries</li>
<li>Help Files for NIST Search</li>
<li>NIST Software in General is “Windows Compliant” </li>
<li>NIST Tandem Quick Start Guide</li>
<li>Overview: NIST Mass Spectrometry Software and MSMS Libraries </li>
<li>Limitations of MSMS Searches for Unknown Identifications </li>
<li>Three Basic Types of NIST MSMS (Tandem) Searches </li>
<li>Overall Description for Searching Libraries and Displaying Results</li>
<li>NIST MSMS (Tandem) Libraries 2020 Release </li>
<li>Minimizing Number of Results After Search Performed </li>
<li>Two Types of Ions Filtered with MSMS Hit List Filter Option </li>
<li>Setting Default Parameters for Similarity Search (7 Steps)</li>
<li>Setting Default Parameters for Identify MS/MS Search (8 Steps) </li>
<li>Setting Default Parameters for MS/MS Hybrid Search (9 Steps) </li>
<li>Searching Demonstration (Live YouTube) </li>
<li>Presentation References (Internet Hyperlinks)</li>
<li>Acknowledgements</li>
</ul>
<h3><strong>Future parts will focus on:</strong></h3>
<ul>
<li>Part III:  <strong>More Detailed Discussion of MSMS Hybrid Search</strong></li>
<li>Part IV:   <strong>Importing MSMS Spectra</strong></li>
<li>Part V:    <strong>NIST Structure Searches</strong></li>
<li>Part VI:   <strong>MS Interpreter Correlation of Substructure to MSMS Ions</strong></li>
<li>Part VII:  <strong>Using and Creating Other MSMS Libraries</strong></li>
<li>Part VIII: <strong>Identification of Unknowns with “Spectraless” Libraries</strong></li>
</ul>


LC/MS Unknown Identifications Using MSMS Libraries Part II: NIST Search Software and Libraries

<p><strong>In the week from March 1, 2021, the following webinars await you in the field of LC and LCMS.  More <a href="https://lcms.labrulez.com/webinars">details and registration can be found in the WEBINARS section.</a>:</strong></p>
<p><strong>Search and filter</strong> in more than <strong>600 LC and GC webinars</strong>.</p>
<h5><strong>1. Thermo Fisher Scientific: FreeStyle, the qualitative Explorer</strong></h5>
<p>Making the transition from Qualbrowser to Freestyle? Thermo Fisher Scientific FreeStyle application is used to visualize and qualitatively analyze RAW data.</p>
<h5><strong>2. Agilent Technologies: Electron Fragmentation-Based Workflows for Characterizing Proteoforms with Agilent Q-ToFs</strong></h5>
<p>The ExD cell preserves labile post-translational modifications, differentiate isobaric leucine from isoleucine as well as isoaspartate from aspartate, and can cleave disulfide bonds in cysteine knot proteins.</p>
<h5><strong>3. LCTech GmbH: Cannabis analysis - From Plant to Product Solution</strong></h5>
<p>In this webinar we will cover Aflatoxins and other Mycotoxins in Cannabis and Sample Clean-up for the Determinaton of Pesticide using non-dispersive QuEChERS Method.</p>
<h5><strong>4. Waters Corporation: Characterization of Viral Glycopeptides and Support of Global SARS-CoV-2 Efforts</strong></h5>
<p>Join us for a user’s perspective on the characterization of the SARS-CoV-2 glycopeptides by using Ion Mobility Separation (IMS) and mass spectrometry (MS). </p>
<h5><strong>5. C&amp;EN/Agilent Technologies: Enabling Automated Metabolite and Lipid Extraction with the Agilent Bravo Liquid Handler</strong></h5>
<p>The Bravo Metabolomics Sample Prep Platform is built on the Bravo liquid handling system and specifically designed to prepare samples as part of the Agilent Metabolomics workflow solution.</p>
<h5><strong>6. Agilent Technologies: Electron Fragmentation for the Agilent Q-TOF Family</strong></h5>
<p>Here we are going to discuss how ECD facilitates the characterization of post-translational modifications (PTMs) without loss of labile groups.</p>


LC and LCMS webinars - Week 9

<p><strong>Modelled on the market leader’s best-selling Genius XE nitrogen gas generator, Peak Scientific’s all-new Genius XE SMZ offers Shimadzu customers a tailored solution in a compact unit. Producing exceptional gas quality and performance, Genius XE SMZ features Multi-Stage Purification™ filtration, targeted at reducing moisture and contaminant levels to provide consistent high-quality nitrogen gas.</strong></p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Peak_Scientific_Genius_XE_SMZ_cover_bbc42cf51b/Peak-Scientific-Genius-XE-SMZ-cover.png" alt="Peak Scientific: nitrogen generator Genius XE SMZ for LC-MS/MS systems from Shimadzu"/></p>
<p>With cost of ownership at the forefront of the product’s offering to labs, <a href="https://www.peakscientific.com/products/nitrogen/genius-xe-smz-nitrogen-generator/"><strong>Genius XE SMZ</strong></a> is capable of generating high gas flows with one <strong>nitrogen output at up to 29 liters per minute</strong> and one <strong>air output at up to 27 liters per minute</strong>, with enhanced compressor technology and management, optimizing power consumption, in turn <strong>reducing running costs</strong> whilst <strong>reducing the lab’s carbon footprint</strong>. Genius XE SMZ also comes with a 2-year fully comprehensive warranty.</p>
<p>Beyond its cost-effective technology, Genius XE SMZ also <strong>eliminates the additional hidden costs</strong> associated with alternative methods of gas supply. Unlike bulk gas sources, such as nitrogen gas cylinders or dewars, Genius XE SMZ only requires a one-time delivery for installation, thereby <strong>eliminating the repeated costs of bulk gas transportation</strong>, <strong>rental</strong> and <strong>third-party contracts</strong>. Genius XE SMZ’s plug-and-play user-friendly operation means labs can also remove the extra costs for staff safety training.</p>
<p><strong>Petra Gierga</strong>, Product Manager for Peak Scientific, said, <em>“We’re delighted to be able to offer Shimadzu customers a cost-effective, space-saving and OEM-approved gas solution for high-flow LC-MS/MS Systems, including Shimadzu’s latest <a href="https://www.shimadzu.com/an/products/liquid-chromatograph-mass-spectrometry/triple-quadrupole-lc-msms/lcms-8060nx/index.html"><strong>LCMS-8060NX</strong></a>.</em></p>
<p><em>Peak Scientific has been collaborating with Shimadzu since 2009, where we have worked in conjunction to develop gas generator technology for specific applications. With all these years of hard work and research, Genius XE SMZ is Peak’s culmination of the ideal gas solution for Shimadzu’s customers.”</em></p>


Peak Scientific unveils new cost-efficient nitrogen gas solution for Shimadzu high-flow LC-MS/MS systems

<p><strong>MS/MS (Tandem) spectra can be used to identify unknowns employing library searches. This is accomplished in much the same approach as that employed for EI GC-MS with the NIST search software. The much improved NIST Search Version 2.4 is included with the 2020 library release.</strong> </p>
<p>I will attempt to introduce the user to the use of the <strong>NIST Version 2.4 search software</strong> employing NIST, Wiley, “crowd-sourced (MoNA)”, and user libraries for the <strong>identification of unknowns</strong>.</p>
<p>NIST has an ambitious program to extend their already comprehensive, high-quality MS/MS databases. </p>
<p>See the following link: <a href="https://littlemsandsailing.files.wordpress.com/2020/12/xiaoyu_yang_asms2020_presentation.pdf">NIST Pipeline for Extending MS/MS Libraries</a></p>
<p>This involves a very comprehensive process for <strong>selecting</strong> pertinent compounds for purchase and subsequent <strong>analyses</strong>. The problem with variability of the spectra is reduced by analyzing the samples on a <strong>variety of instruments</strong> at a <strong>variety of energy levels</strong> (20 steps). In addition, many different <strong>precursor ions</strong> and <strong>fragment ions</strong> are characterized (MSⁿ). This has already led to a very large high quality library of <strong>accurate mass MS/MS spectra in the 2020 release version</strong> (31K compounds/1.3 M spectra) and the effort is ongoing.</p>
<h3><strong>The Part III will cover:</strong></h3>
<p>Detailed Handouts including tables of content are available in the <a href="https://lcms.labrulez.com/library?search=lc%2Fms%20unknown%20identifications%20using%20msms%20libraries&amp;manufacturerItems=55">LabRulezLCMS library</a>.</p>
<ul>
<li>Introduction to Presenter, James Little</li>
<li>Table of Contents</li>
<li>Series of Talks: LCMS Unknown Identifications Using MSMS Libraries</li>
<li>Help Files for NIST Search</li>
<li>NIST Software in General is “Windows Compliant” </li>
<li>Presentation Topics</li>
<li>Program Description and My Personal Experience</li>
<li>Comparison to Standard versus Neutral Loss Spectrum</li>
<li>Hybrid Search Results for Example</li>
<li>Using DotProduct Instead of Score for Viewing Results</li>
<li>DeltaMass Table</li>
<li>Simple Examples Using Structures to Show DeltaMass</li>
<li>Viewing Peak Matching Results by Sorting in Hybrid Search Results</li>
<li>Merging Hybrid with Peak Matching Results</li>
<li>Detailed Explanation of Hybrid Head to Tail Display</li>
<li>Alternate Neutral Loss Comparison in Head to Tail Format</li>
<li>Other Things to Consider with Hybrid Search for Unknown Identification</li>
<li>Setting Up CriticalDefault Parameters for MS/MS Hybrid Search</li>
<li>Live Searching Demonstration YouTube Video</li>
<li>Acknowledgements</li>
</ul>
<h3><strong>Future parts will focus on:</strong></h3>
<ul>
<li>Part IV:   <strong>Importing MSMS Spectra</strong></li>
<li>Part V:    <strong>NIST Structure Searches</strong></li>
<li>Part VI:   <strong>MS Interpreter Correlation of Substructure to MSMS Ions</strong></li>
<li>Part VII:  <strong>Using and Creating Other MSMS Libraries</strong></li>
<li>Part VIII: <strong>Identification of Unknowns with “Spectraless” Libraries</strong></li>
</ul>


LC/MS Unknown Identifications Using MSMS Libraries Part III: More Detailed Discussion of MSMS Hybrid Search

<p><strong>In the week from March 8, 2021, the following webinars await you in the field of LC and LCMS.  More <a href="https://lcms.labrulez.com/webinars">details and registration can be found in the WEBINARS section.</a>:</strong></p>
<p><strong>Search and filter</strong> in more than <strong>600 LC and GC webinars</strong>.</p>
<h5><strong>1. Agilent Technologies: 2D or Not 2D - Agilent 2D-LC Forum</strong></h5>
<p>During this 2D-LC forum we will cover: Recent Advances in 2D-LC for Biopharmaceutical Analysis; 2D-LC: A Tutorial focusing on Best Practices - Part 1 and Part 2; Ask the Experts.</p>
<h5><strong>2. Agilent Technologies: Experts Webinar Series: Adeno Associated Viruses Characterization</strong></h5>
<p>In this webinar series, hear from mass spec experts as they pour you a cup of innovative new findings they have discovered in their field. </p>
<h5><strong>3. Agilent Technologies: Native MS and IM-MS Analyses of Large Proteins and Protein Complexes</strong></h5>
<p>We will describe simple modifications to the Agilent electrospray source to accommodate static nanoelectrospray ionization (nESI). This allow for MS and IM-MS analyses of large protein complexes (&gt;100 kDa).</p>
<h5><strong>4. Agilent Technologies/Metrohm: Haloacetic Acids Analysis by IC-TQ</strong></h5>
<p>In this webinar we will review instrumentation and method setup using a Metrohm ion chromatogram (IC) for separation and the 6470 TQ for detection. Data compliant with EPA 557 will be presented.</p>
<h5><strong>5. Agilent Technologies: Analysis of Mycotoxins in Food Matrices</strong></h5>
<p>The combination of the cleanup of matrix interferences, chromatography, and the Ultivo triple quadrupole LC/MS allows for sensitive and precise detection of mycotoxins.</p>
<h5><strong>6. Agilent Technologies: Expanded Automated Protein &amp; Peptide Sample Preparation Capabilities: New Larger Capacity Cartridges</strong></h5>
<p>This talk will provide an overview of the platform and its flex. to address a wide range of workflows, with a particular focus on the new cap. enabled by the availability of large-capacity AssayMAP cartridges.</p>


LC and LCMS webinars - Week 10

<p><strong>MS/MS (Tandem) spectra can be used to identify unknowns employing library searches. This is accomplished in much the same approach as that employed for EI GC-MS with the NIST search software. The much improved NIST Search Version 2.4 is included with the 2020 library release.</strong> </p>
<p>I will attempt to introduce the user to the use of the <strong>NIST Version 2.4 search software</strong> employing NIST, Wiley, “crowd-sourced (MoNA)”, and user libraries for the <strong>identification of unknowns</strong>.</p>
<p>NIST has an ambitious program to extend their already comprehensive, high-quality MS/MS databases. </p>
<p>See the following link: <a href="https://littlemsandsailing.files.wordpress.com/2020/12/xiaoyu_yang_asms2020_presentation.pdf">NIST Pipeline for Extending MS/MS Libraries</a></p>
<p>This involves a very comprehensive process for <strong>selecting</strong> pertinent compounds for purchase and subsequent <strong>analyses</strong>. The problem with variability of the spectra is reduced by analyzing the samples on a <strong>variety of instruments</strong> at a <strong>variety of energy levels</strong> (20 steps). In addition, many different <strong>precursor ions</strong> and <strong>fragment ions</strong> are characterized (MSⁿ). This has already led to a very large high quality library of <strong>accurate mass MS/MS spectra in the 2020 release version</strong> (31K compounds/1.3 M spectra) and the effort is ongoing.</p>
<h3><strong>The Part IV will cover:</strong></h3>
<p>Detailed Handouts including tables of content are available in the <a href="https://lcms.labrulez.com/library?search=lc%2Fms%20unknown%20identifications%20using%20msms%20libraries&amp;manufacturerItems=55">LabRulezLCMS library</a>.</p>
<ul>
<li>Introduction of Presenter, James Little</li>
<li>Table of Contents </li>
<li>Series Topics</li>
<li>Help Files for NIST Search</li>
<li>NIST Software in General is “Windows Compliant” </li>
<li>Abbreviations Used in Text and Useful Keyboard Sequences </li>
<li>Methods for ImportingSpectra Directlyin MSP Format to NIST</li>
<li>Mass Spec Manufactures Current Use of NIST Search</li>
<li>Example of Capability Utilized by Agilent</li>
<li>Example of Imported Agilent Spectrum</li>
<li>Example of Mult-Spectra Import of Agilent Spectra </li>
<li>Importance of Proper Settings in NIST Spectrum Import Options</li>
<li>Importing Spectra Manually Indirectlyin MSP and Other Formats </li>
<li>Exporting Spectra Manually in MSP and Other Formats </li>
<li>Example of Typical NIST Entry in *.MSP Format</li>
<li>Live YouTube Demonstration </li>
<li>References with Internet Links </li>
<li>Acknowledgements</li>
</ul>
<h3><strong>Future parts will focus on:</strong></h3>
<ul>
<li>Part V:    <strong>NIST Structure Searches</strong></li>
<li>Part VI:   <strong>MS Interpreter Correlation of Substructure to MSMS Ions</strong></li>
<li>Part VII:  <strong>Using and Creating Other MSMS Libraries</strong></li>
<li>Part VIII: <strong>Identification of Unknowns with “Spectraless” Libraries</strong></li>
</ul>


LC/MS Unknown Identifications Using MSMS Libraries Part IV: Importing MSMS Spectra

<p><strong>In the week from March 15, 2021, the following webinars await you in the field of LC and LCMS.  More <a href="https://lcms.labrulez.com/webinars">details and registration can be found in the WEBINARS section.</a>:</strong></p>
<p><strong>Search and filter</strong> in more than <strong>600 LC and GC webinars</strong>.</p>
<h5><strong>1. Agilent Technologies: Native Mode Analysis of Biologics- Charge Variant Profiling Protein Therapeutics Using Ion Exchange Chromatography (IEX) Solutions</strong></h5>
<p>In this webinar, speakers will discuss the importance of charge variant analysis and Ion-Exchange (IEX) methods for intact analysis of biotherapeutics with the utilization of some specific case studies.</p>
<h5><strong>2. Agilent Technologies: 1st Agilent Lab Informatics Virtual Summit</strong></h5>
<p>In this 1-day Virtual Summit don’t miss the opportunity to hear and speak with Agilent Lab Informatics experts.</p>
<h5><strong>3. PerkinElmer: Analysis of Polar contaminants and Glyphosate with Qsight LC-MS/MS</strong></h5>
<p>In this webinar we present a series of solutions with optimized sample preparation and LC coupled with laminar flow MS/MS for the detection and quantitation of several polar water contaminants.</p>
<h5><strong>4. Technology Networks/SCIEX: Bioanalysis of Therapeutic Oligonucleotides by HRMS</strong></h5>
<p>A pharmacokinetics assessment strategy for siRNA modalities will be presented, featuring ion-pairing reverse phase chromatography and quantitation by QTOF HRMS.</p>
<h5><strong>5. Agilent Technologies: High Throughput Native MS With Robust Ion Source Operation For The Analysis Of Proteins And Protein Complexes</strong></h5>
<p>Here we explore the feasibility of high flow approaches for native mode analysis of non-covalent complexes.</p>
<h5><strong>6. Agilent Technologies: Fully automated 2D-LC/MS for biotherapeutics charge variant characterization using Ion Exchange (IEX) and Reversed-Phase (RP) Chromatography</strong></h5>
<p>In this webinar we will discuss the importance of charge variants analysis of therapeutic mAbs and a fully automated multiple heart-cutting 2D-LC/MS workflow solution for charge variant characterization.</p>
<h5><strong>7. Restek Corporation: Restek’s Workflows and Products for the Cannabis Market</strong></h5>
<p>Don’t reinvent the wheel! Join us to learn more about our testing solutions, literature and resources, and some of our first-hand experiences in this market. </p>
<h5><strong>8. C&amp;EN/PerkinElmer: Advancing Research, Technology and Detection of PFAS in Our Environment</strong></h5>
<p>This webinar will provide updates on the latest research and technologies related to these contaminants of emerging concern and their detection, impact, and management.</p>
<h5><strong>9. Agilent Technologies: Cracking Cellular Metabolism</strong></h5>
<p>In this webinar, we will demonstrate a complete untargeted metabolomics workflow from sample prep to data analysis, within the context of cancer cell biology. </p>
<h5><strong>10. Agilent Technologies: Charge variants analysis of biotherapeutics by fully automated Capillary Isoelectric Focusing (cIEF) and High Res Mass Spectrometry</strong></h5>
<p>In this Webinar, speakers will discuss the fully automated on-line charge variants analysis of biotherapeutics (mAbs and other molecules) using online cIEF/MS workflows.</p>
<h5><strong>11. Agilent Technologies: Experts Webinar Series: Oligonucleotide Analysis</strong></h5>
<p>In this webinar series, hear from mass spec experts as they pour you a cup of innovative new findings they have discovered in their field.</p>


LC and LCMS webinars - Week 11

<p><strong>Covid-19 has had a major impact on how a lab operates. Personnel well-being as well as safe access to a reliable gas supply are now even greater priorities for analytical facilities and institutions. Labs supplying their instruments using bulk gas methods, such as cylinders or dewars, need to take extra precautions to minimize covid-19 exposure risks from outside third party contact and manual handling of cylinders. Ensuring the lab facility has contingency storage of gas in the event of lockdown transport restrictions is an additional stressor for laboratory staff.</strong></p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Peak_Scientific_Generatory_plynu_a_bezpecnost_laboratore_behem_Covid_19_2_7a5a032e9c/Peak-Scientific-Generatory-plynu-a-bezpecnost-laboratore-behem-Covid-19-2.jpg" alt="Peak Scientific: Reduce risks of Covid-19 contact transmission"/></p>
<h3><strong>Safety - Reduce risks of Covid-19 contact transmission</strong></h3>
<p>Having strict outside contact policies in place, labs must limit third party contact to protect their members of staff, which can make regular cylinder deliveries and installations daunting tasks due to the risks of Covid-19 contact transmission.</p>
<p>Among the other safety benefits an in-house gas generation has to offer, including advanced fail-safe technology and minimal gas storage, labs operating with a gas generator for applications such as LC-MS or GC, can eliminate the Covid-19 infection vector of recurring material delivery to site and manual handling of cylinders, with the additional contact touchpoints that incurs.</p>
<p>A Peak in-house gas generator only requires a one-time delivery, granting lab personnel the independence to operate the unit by themselves without the assistance or supply provision from third parties, thereby limiting contact to their employees. What is more, as an equipment fully integrated in a closed lab environment, an in-house gas generator is easier to sanitize, making sure all your lab equipment maintains the adequate hygiene standard required for all employees to be able to use safely.</p>
<p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Peak_Scientific_Generatory_plynu_a_bezpecnost_laboratore_behem_Covid_19_3_22ada1a7b8/Peak-Scientific-Generatory-plynu-a-bezpecnost-laboratore-behem-Covid-19-3.jpg" alt="Peak Scientific: Gas supply access on-demand, 24/7"/></p>
<h3><strong>Reliability – Gas supply access on-demand, 24/7</strong></h3>
<p>The Covid-19 pandemic has caused supply chain disruption across a number of industries, heightening the uncertainty over future gas delivery capability in the event of potential future lockdowns imposing logistics infrastructure restrictions.</p>
<p>Performing LC-MS or GC analysis with a Peak <a href="https://www.peakscientific.com/nitrogen-generators/"><strong>nitrogen</strong></a>, <a href="https://www.peakscientific.com/products/hydrogen/"><strong>hydrogen</strong></a> or <a href="https://www.peakscientific.com/products/air/"><strong>zero air</strong></a> gas generator provides a continuous supply of gas available on-demand, 24/7. Labs can have peace of mind knowing they have the independence which allows them to be in control of their own gas source without having to rely on the availability of third party suppliers.</p>
<p>Free of touchpoints and outside contact through deliveries and installation, running your LC-MS or GC instrument with a Peak gas generator is a step towards a safer and more independent lab. Producing your own laboratory-grade gas means you can focus on what’s important without any concerns over safety or supply shortages.</p>
<h3><strong>Peak Protected - World class generator care</strong></h3>
<p>At Peak Scientific, we understand that a reliable and consistent gas supply is essential to the critical nature of your work. That&#39;s why we have developed <a href="https://www.peakscientific.com/service/about-peak-protected/"><strong>Peak Protected</strong></a> first-class after-sales care allowing you to have peace of mind knowing our support keeps your generator in great condition, with optimized performance throughout the product life span. Should you require a service or in the unlikely event of a breakdown, one of our Field Service Engineers will be on your site within 24-72 hours (Note), thanks to our global rapid call-out response. With <strong>Peak Protected</strong>, your lab is our priority. For further enquiries on our after-sales care, contact us today on protected@peakscientific.com</p>
<p>Note: Response time is dependent on region and service plan. Monday to Friday working days only.</p>


On-site Gas Generators & Lab Safety During Covid-19

<p><strong>In the week from March 22, 2021, the following webinars await you in the field of LC and LCMS.  More <a href="https://lcms.labrulez.com/webinars">details and registration can be found in the WEBINARS section.</a>:</strong></p>
<p><strong>Search and filter</strong> in more than <strong>700 LC and GC webinars</strong>.</p>
<h5><strong>1. Dr. Maisch: MODCOL Preparative Scale SPRING COLUMN Hardware and MULTIPACKER</strong></h5>
<p>In this webinar you will learn more about our dependable MODCOL preparative SPRING COLUMN hardware and our latest upgrades on available dimensions and MULTIPACKER.</p>
<h5><strong>2. Waters Corporation: Waters LC Symposium - Plenary and Pharma</strong></h5>
<p>Waters Corporation is pleased to bring together chromatography thought leaders for a week of scientific talks, demonstrations, discussions, and networking regarding novel LC technologies and applications.</p>
<h5><strong>3. PerkinElmer: Mycotoxins Webinars Series: Portfolio</strong></h5>
<p>Learn about the mycotoxin analytical solutions which will help you in your daily tasks to ensure food safety, comply with regulations, reduce time to results and improve efficiency. </p>
<h5><strong>4. Waters Corporation: Waters LC Symposium - Pharma</strong></h5>
<h5><strong>5. Phenomenex: Getting Low With Sample Preparation: How to Achieve Less Background Interference and Lower Limits of Detection</strong></h5>
<p>This webinar will focus on how to develop an easy sample preparation method using solid supported liquid extraction (SLE) to achieve a fast clean-up solution from biological matrices.</p>
<h5><strong>6. Agilent Technologies: Exploring Agilent Software for Machine Learning and Classification with High Resolution Liquid Chromatography Mass Spectrometry Data and Experimental Design Ideas to Maximize Success</strong></h5>
<p>Here we will explore different application spaces for HR-LCMS in food, environment and the life sciences with MassHunter Classifier software that can directly read raw data and make predictions.</p>
<h5><strong>7. SelectScience/Thermo Scientific: Robust metabolic profiling for routine quantitation and confident unknown identification</strong></h5>
<p>In this webinar, we present a targeted profiling workflow for the nutrient evaluation of bovine serum samples as supplements in cell culture by Orbitrap Exploris 120 mass spectrometer.</p>
<h5><strong>8. Waters Corporation: Applications of Ion Mobility-Mass Spectrometry in Lipid Profiling and Imaging</strong></h5>
<p>In recent years, liquid chromatography coupled to ion mobility-mass spectrometry (LC-IM-MS) for lipidomics has shown advantages in lipid identification.</p>
<h5><strong>9.  Waters Corporation: Waters LC Symposium - Pharma and Food</strong></h5>
<h5><strong>10. Agilent Technologies: GPC Analysis with Fraction collection using OpenLAB CDS: A practical approach to simplify further characterization of complex mixtures</strong></h5>
<p>This webinar will present a complete solution for an Agilent 1260 Infinity II GPC system coupled to a Fraction Collector controlled by Open LAB CDS software with integrated GPC workflows.</p>
<h5><strong>11. Phenomenex/SCIEX: Danaher Life Sciences eSeminar - Latest Trends in Precision Medicine</strong></h5>
<p>This eSeminar, “Latest Trends in Precision Medicine,” will bring together Beckman, Leica, Phenomenex, Pall, Integrated DNA and SCIEX to share the latest innovations and tools.</p>
<h5><strong>12. Waters Corporation: Oxyanions in the water – a tale of 4 analytes in 5 minutes</strong></h5>
<p>The purpose of our work is to demonstrate a direct injection LC-MS/MS method for the determination of Oxyanions in drinking water.</p>
<h5><strong>13. VWR/Avantor: How to double your sample capacity in less time with an existing autosampler!</strong></h5>
<p>Join us to review sample handling efficiencies for LC and GC autosamplers that you can implement into your workflow.</p>
<h5><strong>14. SGS: Chemical Characterization of Medical Device Materials According to ISO 10993-18:2020</strong></h5>
<p>This presentation will focus on the analytical considerations of medical device extractable and leachable (E&amp;L) studies as per the new ISO 10993-18 chapter.</p>
<h5><strong>15. Evosep Biosystems: Rapid, robust and reproducible Host Cell Protein analysis with Evosep One</strong></h5>
<p>In this webinar we will explore the possibilities of using the Evosep One technology to perform rapid, robust and reproducible HCP analysis. </p>
<h5><strong>16. Technology Networks/Victus Capital Ventures: Uncovering the Lineage of Extraction and the Future of the Craft</strong></h5>
<p>During this webinar we will discuss the history of extraction, the most common methodologies of extraction and the technical developments of each and the future of cannabis extraction and innovations.</p>
<h5><strong>17. Waters Corporation: Waters LC Symposium - Materials and Pharma</strong></h5>
<h5><strong>18. Agilent Technologies: How Can Automation Help Advance my Infectious Disease Research?</strong></h5>
<p>Learn how automation can help advance your infectious disease research.</p>
<h5><strong>19. Waters Corporation: Waters LC Symposium - Biomedical Research</strong></h5>


LC and LCMS webinars - Week 12

<p><strong>MS/MS (Tandem) spectra can be used to identify unknowns employing library searches. This is accomplished in much the same approach as that employed for EI GC-MS with the NIST search software. The much improved NIST Search Version 2.4 is included with the 2020 library release.</strong> </p>
<p>I will attempt to introduce the user to the use of the <strong>NIST Version 2.4 search software</strong> employing NIST, Wiley, “crowd-sourced (MoNA)”, and user libraries for the <strong>identification of unknowns</strong>.</p>
<p>NIST has an ambitious program to extend their already comprehensive, high-quality MS/MS databases. </p>
<p>See the following link: <a href="https://littlemsandsailing.files.wordpress.com/2020/12/xiaoyu_yang_asms2020_presentation.pdf">NIST Pipeline for Extending MS/MS Libraries</a></p>
<p>This involves a very comprehensive process for <strong>selecting</strong> pertinent compounds for purchase and subsequent <strong>analyses</strong>. The problem with variability of the spectra is reduced by analyzing the samples on a <strong>variety of instruments</strong> at a <strong>variety of energy levels</strong> (20 steps). In addition, many different <strong>precursor ions</strong> and <strong>fragment ions</strong> are characterized (MSⁿ). This has already led to a very large high quality library of <strong>accurate mass MS/MS spectra in the 2020 release version</strong> (31K compounds/1.3 M spectra) and the effort is ongoing.</p>
<h3><strong>The Part V will cover:</strong></h3>
<p>Detailed Handouts including tables of content are available in the <a href="https://lcms.labrulez.com/library?search=lc%2Fms%20unknown%20identifications%20using%20msms%20libraries&amp;manufacturerItems=55">LabRulezLCMS library</a>.</p>
<ul>
<li>Introduction of Presenter, James Little </li>
<li>Table of Contents</li>
<li>Series Topics</li>
</ul>
<p>-Help Files for NIST Search </p>
<ul>
<li>NIST Software in General is “Windows Compliant”</li>
<li>Session Topics and Choice of Drawing Program</li>
<li>Critical Settings for Similar Structure Searches</li>
<li>Critical Settings for Exact Structure Searches </li>
<li>Critical Settings Turn Off Any Filtering Options Initially</li>
<li>Obtaining Structure from Drawing Program </li>
<li>Pasting Structure into NIST Search </li>
<li>Search for Similar Structures after Inserting Clipboard Structure </li>
<li>Search for Exact Structures </li>
<li>Tips for Displaying Similar and Exact Search Result with DeltaMass </li>
<li>Reverse Process: Sending Structures from NIST to Drawing Program </li>
<li>Using Compare Window to Display Multiple Spectra </li>
<li>Sending Structures Directly to Drawing Program</li>
<li>Live Demo YouTube Presentation</li>
<li>Presentation References (Internet Links)</li>
<li>Acknowledgements</li>
</ul>
<h3><strong>Future parts will focus on:</strong></h3>
<ul>
<li>Part VI:   <strong>MS Interpreter Correlation of Substructure to MSMS Ions</strong></li>
<li>Part VII:  <strong>Using and Creating Other MSMS Libraries</strong></li>
<li>Part VIII: <strong>Identification of Unknowns with “Spectraless” Libraries</strong></li>
</ul>
<h3><strong>The past sections have focused on:</strong></h3>
<ul>
<li><p><a href="https://lcms.labrulez.com/article/1068"><strong>Part I: Overview of Software and User-Customized Configurations</strong></a></p>
</li>
<li><p><a href="https://lcms.labrulez.com/article/1088"><strong>Part II: NIST Search Software and Libraries</strong></a></p>
</li>
<li><p><a href="https://lcms.labrulez.com/article/1110"><strong>Part III: More Detailed Discussion of MSMS Hybrid Search</strong></a></p>
</li>
<li><p><a href="https://lcms.labrulez.com/article/1130"><strong>Part IV: Importing MSMS Spectra</strong></a></p>
</li>
</ul>


LC/MS Unknown Identifications Using MSMS Libraries Part V: NIST Structure Searches

Article

Product

Events

Webinars

Application

Academy

Video

Poster

Scientists

Plastics

Environment

Food

Water

Health

Presentation

Scientific article

Interview

Toxicology

Popularization

Science and research

Software

Covid-19

Career

Laboratories

Various

PFAS 

Zaměření

Type of News

Focus

Everything from the world of analytical chemistry in one place. We connect people in solving their problems. At Labrulez you will find all the necessary information easily, quickly and clearly. Stop searching and start finding.

LabRulez

Peak Scientific is a leading innovator in the design, manufacture and support of high performance gas generators for analytical laboratories, with direct operations in every continent around the world.

Peak Scientific

My main interest is the identification of organic compounds by mass spectrometry in organic mixtures.

LC/MS Unknown Identifications Using MSMS Libraries Part V: NIST Structure Searches

LC and LCMS webinars - Week 12

On-site Gas Generators & Lab Safety During Covid-19

LC and LCMS webinars - Week 11

LC/MS Unknown Identifications Using MSMS Libraries Part IV: Importing MSMS Spectra

LC and LCMS webinars - Week 10

LC/MS Unknown Identifications Using MSMS Libraries Part III: More Detailed Discussion of MSMS Hybrid Search

Peak Scientific unveils new cost-efficient nitrogen gas solution for Shimadzu high-flow LC-MS/MS systems

LC and LCMS webinars - Week 9

LC/MS Unknown Identifications Using MSMS Libraries Part II: NIST Search Software and Libraries

Upcoming events

Bruker at SOFT-TIAFT 2026

Thermo Fisher Scientific at SOFT/TIAFT 2026

Thermo Fisher Scientific Environmental & Food Safety Workshop Series 2026

Webinars

The Next Frontier in Nitrosamines Testing: Detection and Risk Assessment in Packaging and IV Infusion Bags

Membrane Technologies for Water and Food Sustainability

Unlocking Lab Productivity: Automation Opportunities for LC/MS Laboratories