Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 7th October 2024? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">LabRulezGCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring to you applications by Shimadzu, Thermo Fisher Scientific, Agilent Technologies, and presentation by <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/131">James Little Mass Spec Interpretation Services</a>!<h4>1. Agilent Technologies: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_vitamins_infant_formula_1260_infinity_ii_5994_7696en_agilent_3ee72e81cb.pdf">Simplified Analysis Workflow – Determination of Vitamins B1, B2, B3, B5, and B6 in Infant Formula</a></h4><ul><li>Application</li></ul><h5>Using the Agilent 1260 Infinity II Prime LC system with diode array detection</h5>AbstractThis study developed and validated an efficient workflow for analyzing vitamins B1, B2, B3, B5, and B6 in infant formula. The workflow employed a straightforward sample preparation protocol, using trichloroacetic acid (TCA) for protein precipitation. For enhanced detection sensitivity, the analysis was performed using the Agilent 1260 Infinity II Prime LC system, equipped with a 60 mm Agilent InfinityLab Max-Light cartridge cell in the diode array detector (DAD). The developed methods demonstrated robustness and reliability in quantifying B vitamins in infant formula, ensuring accurate nutritional labeling and compliance with regulatory standards.Introduction&nbsp;B vitamins are essential for numerous bodily functions, such as supporting aerobic metabolism of glucose for energy production and maintaining immune function. Deficiencies in B vitamins can adversely affect human health. Since the human body cannot produce these vitamins in sufficient quantities, it is necessary to obtain them from dietary sources of animal origin or through supplementation.1 Foods such as infant formula are allowed to be fortified with vitamins to meet infants' nutritional requirements, subject to strict regulatory control. Table 1 lists the forms of B vitamins that are commonly used in food fortification. Robust analysis techniques are imperative for accurately quantifying these essential compounds. The quantification of vitamin B7, B9, and B12 in infant formula has been detailed in previously published application notes.2,3Acidic hydrolysis and enzymatic digestion are generally used to release protein-bound and phosphorylated B vitamins. However, in infant formula, the vitamin content is declared based on the amount added during the manufacturing. This means that the extraction protocol and the vitamin forms to be determined can be simplified and minimized. Traditionally, microbiological assays were employed to measure the B vitamin concentrations due to their high sensitivity. With technological enhancements, HPLC with ultraviolet (UV) detection has emerged as a more rapid and reliable quantification tool.5In this study, a unified sample preparation workflow using TCA as protein precipitation agent was developed for: (1) the simultaneous analysis of vitamins B1, B2, B3, and B6, and (2) the analysis of vitamin B5 in infant formula. Each uses distinct HPLC analytical conditions. The structure of vitamins B1, B2, B3, B5, and B6 are shown in Figure 1. The 1260 Infinity II Prime LC, with a high-pressure limit of 800 bar, is ideally suited for coupling with a small particle size column, ensuring exceptional resolution and sensitivity. Additionally, the use of a 60 mm Max-Light cartridge cell in the DAD further enhances the detection of B vitamins, particularly, vitamin B5, which lacks chromophore.ConclusionThis study successfully developed and validated an efficient workflow for quantifying B vitamins in infant formula. The workflow uses a simple and straightforward sample preparation protocol to precipitate proteins in the formula. Despite its simplicity, the study demonstrated excellent linearity, repeatability, and recovery, providing reliable measurements of vitamins B1, B2, B3, B5, and B6. The use of the Agilent 1260 Infinity II Prime LC system, paired with a 60 mm Agilent InfinityLab Max-Light cartridge cell in the DAD, significantly enhanced detection sensitivity.<h4>2. <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/131">James Little - Mass Spec Interpretation Services</a>: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/handout_for_web_page_d9ec75c5dd.pdf">LCMS Unknown Identification with NIST Search Using MSMS Libraries</a></h4><ul><li>Presentation</li></ul>Table of content<ul><li>Overview of Process</li><li>Some Typical User Options and Setting for NIST MSMS 2023 Search Version 3</li><li>Library Search Menu in NIST MSMS Search</li><li>Other Settings in NIST MSMS Search</li><li>Other Settings in NIST MSMS Search</li><li>Sorting of the Search Results</li><li>Important!! Save Your Settings for Future Sessions!</li><li>Libraries Searched</li></ul><h4>3. Thermo Fisher Scientific: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_003114_lsms_stellar_ms_t_quan_analysis_fecal_library_an003114_na_en_8bef170554.pdf">Development and implementation of a comprehensive fecal metabolites LC-MS library for dietary intervention studies using the Thermo Scientific Stellar mass spectrometer</a></h4><ul><li>application</li></ul>GoalThe primary goal of this application note is to demonstrate the capabilities of the Thermo Scientific™ Stellar™ mass spectrometer in developing and implementing a comprehensive fecal metabolites LC-MS library for high-throughput quantitation analysis. This study aims to:<ol><li>Showcase expedited method development: Illustrate the intuitive and efficient method development process facilitated by the rapid scanning and high selectivity features of the Stellar mass spectrometer.</li><li>Assess analytical performance: Evaluate the sensitivity, accuracy, and selectivity of the Stellar mass spectrometer in quantifying fecal metabolites from mice subjected to various dietary interventions, ensuring minimal data loss even with low sample loads.</li><li>Demonstrate high-throughput capabilities: Highlight the instrument's ability to perform high-throughput analyses without compromising data quality, employing three distinct LC columns and various gradient methods.</li><li>Validate compound detection: Validate the robustness and reliability of the Stellar mass spectrometer in detecting and quantifying a wide range of metabolites, including challenging co-eluting isomers, using advanced MSn fragmentation techniques.</li></ol>Keywords: Stellar mass spectrometer, targeted quantitative analysis, LC-MS library, fecal metabolites, high-throughput analysis, method sensitivity, compound coverage, quantitation accuracy, selectivity.IntroductionThe Thermo Scientific Stellar mass spectrometer (Figure 1) revolutionizes biomarker verification with its remarkable sensitivity and compound coverage, surpassing existing technologies tenfold and fivefold, respectively. By integrating the robust quantitative capabilities of triple quadrupole technology with the hyper-fast full scan MS n acquisition capabilities of the dual-pressure linear ion trap technology, the Stellar mass spectrometer broadens its analytical scope to encompass a wider range of compounds. Enhanced single-ion detection facilitates precise quantitation even with minimal sample loads, minimizing the risk of data loss. This advanced approach distinguishes itself &nbsp;from traditional methods by significantly improving sensitivity and accuracy, thereby ensuring more reliable analytical results. Cutting-edge software tools, in addition, simplify the development, implementation, and data acquisition of complex targeted quantitative methods, eliminating the need for time-consuming replicate injections. These advancements establish the Stellar mass spectrometer as an indispensable tool for transitioning putative biomarker candidates from discovery to validation in translational metabolomics and lipidomics research.This application note presents the development of a fecal metabolites LC-MS library on the Stellar mass spectrometer, using three distinct LC columns for expanding metabolite coverage. The library was then implemented to quantify selected fecal metabolites from mice subjected to different dietary interventions. The experiments here aimed to assess the ability of the Stellar mass spectrometer to conduct high-throughput quantitative analysis without sacrificing data quality, such as method sensitivity, accuracy, and selectivity. In addition, the work presented here describes an intuitive method development procedure facilitated by the fast-scanning mass spectrometry, where the user can obtain information on retention time, optimal fragmentation collision type and energy level, and optimal ion transmission conditions using multiple experiments [e.g., MS1 full scan with polarity switching, and MS n with Higher Energy Collisional Dissociation (HCD) and Collision Induced Dissociation (CID) fragmentation methods] within a single-injection method.ConclusionThe Stellar mass spectrometer’s exceptional capabilities in biomarker verification has been demonstrated through this application note. By combining the robust quantitative power of triple quadrupole technology with the rapid full-scan MSn acquisition of dual-pressure linear ion trap technology, the Stellar mass spectrometer has shown a remarkable increase in both sensitivity and compound coverage. This study illustrated the effective development and implementation of a fecal metabolites LC-MS library using three distinct LC columns, showcasing the instrument's ability to conduct high-throughput quantitation analysis without compromising data quality.Key findings include the Stellar mass spectrometer’s performance capabilities delivering rapid scanning, high sensitivity across a broad dynamic range, and efficient fragmentation using both HCD and CID techniques. These features facilitated intuitive method development and enabled the precise quantitation of numerous fecal metabolites from mice subjected to different dietary interventions. The experiments underscored the instrument's high selectivity and robustness, with minimal data loss and consistent signal responses, demonstrating its utility in translational metabolomics and lipidomics research.<h4>4. Shimadzu: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_01_00778_en_26e5bf51b8.pdf">AI-Driven Automated Column Screening and Gradient Optimization for LC Method Development</a></h4><ul><li>application</li></ul>User Benefits<ul><li>The AI algorithm of LabSolutions MD can automatically optimize gradient conditions to greatly reduce labor of LC method development.</li><li>Gradient conditions are automatically optimized for multiple columns by column switching valve.</li><li>Automatic optimization of gradient conditions can be applied not only to new method development, but also to existing method to efficiently improve resolution.</li></ul>IntroductionIn the typical LC method development, the process begins with “preparation” which includes mobile phase preparation, column installation, and creation of analysis schedules, then the analysis is started. After that, the acquired data is analyzed and “preparation” for the subsequent analysis is carried out, followed by starting the next analysis again. The method development progresses by repeating these processes, but in addition to the significant time required to repeatedly create analysis schedules, expertise in chromatography is necessary to explore optimal conditions based on data analysis. In other words, typical method development requires “human intervention”. Therefore, eliminating human involvement and automating such method development processes would be desirable to improve labor efficiency. This article introduces an automatic exploration of a combination of the column and gradient conditions that meet the criteria of resolution by automatic optimization of gradient conditions on multiple columns consecutively.&nbsp;ConclusionAutomatic optimization of gradient conditions using AI algorithm of LabSolutions MD was applied to a model sample (mixture of six compounds of small molecule) with three columns. As a result, the column and gradient conditions that met the resolution criteria were successfully explored. In method development, human intervention, such as analysis batch creation and data analysis, is required to optimize gradient conditions. However, LabSolutions MD can provide significant labor savings in this area. For more information on LabSolutions MD, please refer to the Technical Report “<a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/c190_e284_1ca86b48ea/c190-e284.pdf">Efficient Method Development Based on Analytical Quality by Design with LabSolutions MD Software (C190-E284)</a>”.

News from LabRulezLCMS Library - Week 41, 2024

Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 7th October 2024? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!<blockquote>👉 <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS AND RELATED TECHNIQUES</a></blockquote><blockquote>👉 Need info about different analytical techniques? Peek into <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library">LabRulezGCMS</a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.</blockquote>This week we bring to you posters, presentations, applications, and other documents by Thermo Fisher Scientific, Agilent Technologies, Shimadzu, Waters Corporation, and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/131">James Little Mass Spec Interpretation Services</a>!<h4>1. <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/131">James Little Mass Spec Interpretation Services</a>: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/handout_for_web_page_v2_e93093ea92.pdf">Using Agilent MassHunter to Perform NIST MSMS Search</a></h4><ul><li>Presentation</li></ul>Contents<ul><li>Overview of Process</li><li>Results for Pesticide Checkout Test Mix Tandem MSMS File Targeted Positive Ion TOF MS Extracted Spectra Averaged (10, 20, 40 V)</li><li>Typical MS Search v.3.0 (2023) Settings for This Data Evaluation</li><li>Library Search Options for This MSMS Search v.3.0 (2023)</li><li>Other Settings in This NIST MSMS Search v.3.0 (2023)</li><li>Other Settings for NIST23 MS Search 3.0 (Tandem Mode)</li><li>Sorting of the MSMS Search Results v.3.0 (2023)</li><li>Important!! Save Your Settings for Future Sessions!!</li><li>Libraries Typically Searched in My Work NIST v.3.0 (2023)</li></ul><h4>2. Agilent Technologies: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/br_infinitylab_analytical_hplc_systems_5994_7151_EN_agilent_322d3f97c4.pdf">HPLC Made for Tomorrow - Agilent InfinityLab LC Series (Agilent Infinity III)</a></h4><ul><li>Brochure</li></ul>Efficient and Reliable Solutions for Any BudgetAgilent InfinityLab LC Solutions provide the broadest range of liquid chromatography options for any application and budget. With perfectly matched instruments, columns, and supplies, you can trust in their rugged quality and robust results. The InfinityLab family is designed to work together to improve your workflow, increase efficiency, and reduce operational costs.Table of Contents<ul><li>Benefits Overview - Unlocking advantages: Your benefits with InfinityLab LC Solutions</li><li>1290 Infinity III LC System - Benefit from ultimate separation power</li><li>1260 Infinity III LC System - Empower your routine analysis</li><li>1220 Infinity II LC System - Discover a compact solution for reliable results</li><li>Application Examples - Outstanding performance across all application fields</li><li>Software - Software solutions to make your analysis faster, easier, and more productive</li><li>Columns and Supplies - Perform rugged, fast LC with confidence</li><li>CrossLab Services - Focus on what you do best</li><li>Selection Guide - InfinityLab analytical LC modules for your laboratory’s requirement</li><li>Application‐Specific Solutions - Tailored solutions for your unique needs</li></ul><h4>3. Shimadzu (AOAC): <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Th_P_250_Development_of_a_HR_MRM_quantitative_method_for_pesticides_a6d097a2fb.pdf">Development of a high-resolution MRM quantitative method for pesticides in apple, honey, olive oil, orange and tomato food matrices</a></h4><ul><li>Poster / <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/292">AOAC</a></li></ul>Overview<ul><li>The European Union SANTE 11312/2021 v2 guidelines describe the method validation and analytical quality control requirements for reporting multi-residue pesticide screening in food safety. This document provides regulatory guidance for nominal mass and accurate mass LC-MS/MS acquisition and data processing.</li><li>In this work, a high-resolution LC-MS/MS QTOF was applied to the analysis of a panel of over 300 pesticides using a method which includes an MS full scan and selective fragment ion detection (MRM mode) compared to an untargeted data independent acquisition (DIA) approach.</li><li>The optimized selective fragment ion method resulted in higher reference ion signal intensities and generated lower limits of quantitation.</li><li>For some components and food commodities the MRM mode also generated a greater selectivity for some target pesticides.</li></ul>Conclusions<ul><li>High resolution scanning MRM mode generates higher fragment ion intensities compared to a DIA-MS/MS method resulting in lower limits of detection in a panel of over 300 pesticides. For a limited number of target pesticides in certain food commodities the MRM mode also enhanced selectivity.</li><li>The MRM mode met the reporting EU SANTE guidelines</li></ul><h4>4. Thermo Fisher Scientific (ASMS): <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_003261_evaluation_prm_assays_discovery_scale_stellar_ms_phosphoproteomics_po003261_en_2b16dcadb5.pdf">Evaluation of Parallel Reaction Monitoring assays at discovery scale on a new hybrid nominal mass instrument for phosphoproteomics studies</a></h4><ul><li>Poster / <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/companies/296">ASMS</a></li></ul><h5>Abstract</h5>Purpose: Development of discovery-scale quantitative PRM-based approaches for phosphoproteomics studies.Methods: Spectral libraries were previously generated on a high-resolution accurate mass (HRAM) mass spectrometer using synthetic SIL peptides. The precursor list from these libraries was imported to create targeted parallel reaction monitoring (PRM) assays on a newly developed hybrid high-speed nominal mass instrument.The SIL peptides mixture on neat solution was then measured to determine retention times in a 30-minute gradient method. Scheduled targeted MS 2 and MS 3 (tMS2 and tMS3) assays were created using PRM conductor, a new Skyline-based plugin tool. This new tool also added the corresponding endogenous peptides which led to a final assay of 670 phosphopeptides in both tMS2 and tMS3 methods. The performance of the methods was evaluated by measuring the phosphopeptides in a mixture of five cancer cell lines.Results: Assessment of the limit of quantitation and linearity of both tMS2 and tMS3 methods was performed. For this, a serial dilution of cell lysate with SIL peptides into cell lysate was carried out. Preliminary results demonstrated excellent sensitivity in the atto-mole range of peptide amount on column. Additionally, results also indicated that enhanced selectivity can be achieved with tMS3 acquisition. Sensitivity was also evaluated in a mixture of five cancer cell lines.<h4>5. Waters Corporation: <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/720008448_en_d0b7ca5a4a.pdf">An Efficient LC/MS Workflow for Identification and Monitoring of Host Cell Proteins for Assisting Monoclonal Antibody Process Development</a></h4><ul><li>Application</li></ul>AbstractThis application note introduced two analytical workflows for LC-MS analysis of host cell proteins (HCPs) in monoclonal antibodies: HCP Discovery and HCP Monitoring. The HCP Discovery workflow was demonstrated by identifying HCPs down to 5 ppm in the NIST mAb Reference Material, using the bench top Xevo™ G3 QTof System based on analytical scale UPLC™ separations of digested proteins. The HCP Monitoring assays were performed on the BioAccord™ UPLC-MS System, a platform fundamentally designed for high performance routine operation by non-MS experts, also using the compliance-ready waters_connect™ software for data acquisition and processing.Benefits<ul><li>A Discovery HCP assay using UPLC-QTof MS, capable of detecting low-level HCPs, down to a concentration of 5 part-per-million (ppm) in the NIST mAb Reference Material 8671</li><li>An HCP Monitoring assay, developed on a platform ideal for non-MS experts, was able to achieve the same detection limit (5 ppm) for a protein digest standard spiked into the NIST mAb digest</li><li>Both Discovery HCP and Monitoring HCP workflows incorporate an analytical scale separation on the ACQUITY™ Premier UPLC System and Premier CSH™ Ccolumn chemistry that improves overall robustness for peptide based analysis</li></ul>Conclusion<ul><li>Two analytical scale LC-MS workflows have been developed for HCP analysis: 1) A Discovery HCP workflow to identify and quantify unknown HCPs during development; 2) A Monitoring HCP to quantify known HCPs typically in a GMP environment supporting manufacture and quality analysis of biotherapeutics.</li><li>Data-independent LC-MSE acquisition on the Xevo G3 QTof instrument, identified and quantified two spiked reference proteins, as well as seven endogenous HCPs from the NIST mAb reference material with an HCP Discovery Assay LLOQ of 5 ppm.</li><li>The HCP Monitoring Assay, The HCP Monitoring Assay quantified four spiked proteins (MIX-4) in the NIST mAb digest sample with the same LLOQ (5 ppm) using the BioAccord LC-MS System and the Accurate Mass Screening workflow from waters_connect.</li><li>Both assays were performed on compliant-ready informatics, allowing their use in regulated environments, such as QC or Manufacturing, or when internal data integrity concerns are present.</li><li>Both workflows described here use robust, 2.1 mm ID, analytical scale separations, avoiding the reproducibility and robustness concerns of workflows using nanoscale LC coupled to HRMS.</li></ul>

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News from LabRulezLCMS Library - Week 42, 2024

News from LabRulezLCMS Library - Week 41, 2024

Upcoming events

Understanding quantification algorithms

36th MassSpec Forum Vienna 2026

Analytical Strategies for Peptide & Protein Therapeutics

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High-throughput stability screening strategies for antibody formulation

Big Scale, Big Wins: Prep Chromatography Explained

PFAS in Food & Food Contact Material