Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 15th July 2024? Check out new documents from the field of gas phase, especially GC and GC/MS techniques!
<blockquote>
<h4>👉 <a href="https://gcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</a></h4>
</blockquote>
<blockquote>
👉 Need info about different analytical techniques? Peek into <a href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.
</blockquote>
This week we bring to you poster presentations from <a href="https://gcms.labrulez.com/events/568">ASMS 2024</a> by LECO, Agilent Technologies, Shimadzu, and Thermo Fisher Scientific!
<h4>1. LECO: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Environmental_Samples_HRT_G_Cx_GC_TOFMS_Multi_Mode_Source_DA_ASMS_24_LPSS_328_6ce93525c3.pdf">Non-Targeted Analysis of Complex Environmental Samples Using Thermal Desorption, Multidimensional Gas Chromatography, Multi-Mode Ionization Methods, and High-Resolution Time-of-Flight Mass Spectrometry</a></h4>
<ul>
<li>poster - ASMS 2024</li>
</ul>
Introduction
<ul>
<li>Confident analysis of environmental samples (e.g., air, water, dust/soil) is critical for the monitoring of harmful substances such as persistent organic pollutants</li>
<li>Many of these harmful chemical substances have been classified as carcinogens and endocrine disruptors</li>
<li>Study Objective: To use GCxGC-HRTOFMS for the analysis of complex environmental samples.</li>
</ul>
Challenge: Complex environmental samples are difficult to analyze
<ul>
<li>Very large number of sample constituents</li>
<li>Wide concentration range</li>
<li>Varying physiochemical properties</li>
</ul>
Summary:
<ul>
<li>HRT and MMS technology are powerful tools for the analysis of complex environmental samples (dust, food, air)</li>
<li>Compounds were annotated using:<ul>
<li>Database comparisons</li>
<li>Formula determinations using high-resolution accurate mass ions</li>
<li>Chemical ionization data resulted in increased confidence for compound annotation</li>
</ul>
</li>
</ul>
<h4>2. Agilent Technologies: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_5977c_mh_method_translator_epa_1628_asms_2024_thp331_en_agilent_400389553c.pdf">Two Methods to Perform the New US EPA Method 1628 with GC/MSD: Traditional Helium Carrier Gas and Hydrogen Carrier Gas</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
Introduction: Polychlorinated Biphenyl (PCBs) and the Environment 
Polychlorinated Biphenyls (PCBs) are synthesized compounds that belong to the chlorinated hydrocarbon family of compounds. PCBs were used in a variety of industrial applications such as electrical components, plasticizers and pigments/dyes, until they were banned in 1979 by the Toxic Substances Control Act (TSCA)1. PCBs are considered to persistent organic pollutants (POPs) as they do not easily degrade in the environment. PCBs, which are classified as probable human carcinogens, can be found in the air, water, and soil and have been known to bioaccumulate in marine life. Overall, users of this whole validated procedure profit from easy and standardized handling, the precise determination of the analytes, automatic eluent roduction, calibration, and results calculation, low maintenance, and a single-manufacturer setup.
Conclusions: Two Robust methods for EPA Method 1628 was developed to analyze 209 native and 35 labeled PCB Congeners
<ul>
<li>Using EPA Method 1628 guidelines and requirements, a robust method was developed with helium carrier gas.</li>
<li>Using MassHunter method translator, a faster method that meets EPA Method 1628 guidelines was developed using Hydrogen carrier gas.</li>
<li>Both methods can detect and quantitate PCB compound down to the single digit ppb levels.</li>
</ul>
<h4>3. Agilent Technologies: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_gcxgc_rfm_essential_oils_asms_2024_thp332_en_agilent_55394464d2.pdf">Analysis of Essential Oils Using a Comprehensive GCxGC with a Reverse Flow Modulator Combined with High Resolution GC/MS</a></h4>
<ul>
<li>poster - ASMS 2024</li>
</ul>
Introduction: Essential oils are typically analyzed to determine their chemical composition contributing to flavor and quality as well as to evaluate their authenticity and identify adulterants. Essential oils are often complex samples with high number of volatile and semi-volatile components that include many isomers with highly similar spectra and close Retention Indices (RIs) when separated on a single column. Hence, a comprehensive GCxGC approach is preferable to achieve an appropriate chromatographic separation for this sample matrix. In this study we used comprehensive GCxGC coupled to a high-resolution accurate mass GC/MS to identify the essential oil components. Here we also investigate approaches for comparison of the complex GCxGC essential oil data.
Conclusions:
<ul>
<li>Several comprehensive GCxGC configurations and method using the high-resolution GC/Q-TOF and RFM were developed and optimized using a diesel sample.</li>
<li>Essential oils were analyzed using the optimized GCxGC approach, and the workflows for compound identification and statistical analysis were evaluated.</li>
</ul>
<h4>4. Shimadzu: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/MP_205_GC_3_Deferiprone_ASMS_GC_poster_ba23d98e92.pdf">Ultra-sensitive dynamic headspace GC-MS/MS method for trace level quantitation of Nitrosamines in Deferiprone API</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
Introduction: Regulatory bodies related to pharmaceutical industry have extensively investigated the presence of genotoxic impurities, called Nitrosamines (NSA), in many drugs. Deferiprone is an iron chelator used to treat patients with transfusional iron overload caused by thalassemia syndromes. This drug is admired in high dose with long term treatment. Hence it is imperative to make Deferiprone drug available with safe levels of NSA. 
Pharmaceutical drug product which contains Deferiprone, is supposed to consume for a longer time. Maximum daily intake is of 99 mg/kg/day. Considering worst case scenario, calculated Maximum Daily Dose (MDD) will be 9000 mg/day when weight of the patient as 90 kg. Hence, it is imperative to determine NSA with Limit of Quantitation (LOQ) &lt; 0.1 ppb. Limits were calculated as per MDD of 9000 mg / day and reported in Table-1 with established LOQ’s for each NSA impurity. Developing method for determining total NSA at such low level in Active Pharmaceutical Ingredient (API) &amp; Finish Dosage Form (FDF) creates challenges in pharmaceutical industry.
This poster describes a validated dynamic headspace GC-MS/MS procedure for quantification of various NSAs like N-nitroso-dimethylamine (NDMA), N-nitroso-diethylamine (NDEA), N-nitroso-ethylisopropylamine (NEIPA), N-nitroso-diisopropylamine (NDIPA), N-nitroso-dipropylamine (NDPA), and Nnitroso-dibutylamine (NDBA) in Deferiprone Active Pharmaceutical Ingredient (API). 
Conclusion:
<ul>
<li>Dynamic headspace mode, seamlessly meet the current regulatory limits, delivering high sensitivity compared to static headspace as well as liquid injection mode for nitrosamines analysis.</li>
<li>Shimadzu GCMS-TQ8050 NX has features like a highly efficient shielded detector and superior noise reduction technology enhances sensitivity and enables quantitation of nitrosamines even at trace levels.</li>
</ul>
<h4>5. Shimadzu: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/MP_206_GC_4_E_L_ASMS_GC_poster_b9636fc55a.pdf">Simultaneous determination of known and unknown Extractables in pharmaceuticals packaging material by tandem mass spectrometry using Scan-MRM mode</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
Introduction: The purpose of Extractable &amp; Leachable (E&amp;L) studies in the regulatory references, is to identify the traces of potential chemical substances. Because these substances may be harmful to patient due to their toxicity, or the activity of drug product may impact because of their presence. Hence, to ensure the safety and efficacy of the drug till its shelf-life period, E&amp;L study plays an important role. Extractables are organic or inorganic entities which are released from container closure system (CCS) into an extraction medium under laboratory condition. Whereas, leachable are the foreign organic or inorganic chemical substances which are present in the packaged drug product during normal as well as accelerated stability conditions.
Samples of CCS will be used for identification of extractables. However, packaged drug product sample will be used for the evaluation of leachable. Ophthalmic drug product packaging material was used for this study (Figure 1) and the analysis was carried out on Shimadzu triple quadrupole system GCMS-TQ8040 NX equipment (Figure 2).
Conclusion:
<ul>
<li>The migration of extractables from the CCS includes a wide range of compounds. Highly sensitive and robust techniques is required for detection at trace level. Also, Data need to be acquired in both SCAN and SIM/MRM modes to detect known and unknown extractables simultaneously without affecting sensitivity.</li>
<li>Shimadzu’s GCMS TQ-8040 NX triple quadrupole ultra fast mass spectrometer offers a SCAN speed of 20,000 amu/sec, 800 MRM transitions per second along with Advanced Scan Speed Protocol (ASSP) function, facilitates detection and identification extractables even at trace levels.</li>
</ul>
<h4>6. Thermo Fisher Scientific: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_141_helium_technology_quantitation_furans_gc_ms_po141_asms2024_en_3c83cf3bb0.pdf">Utilizing cost effective helium saving technology for low level quantitation of Polychlorinated dibenzo-p- dioxins/furans using gas chromatograph mass spectrometry</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
<h5>Abstract</h5>
<ul>
<li>Purpose: To demonstrate high sensitivity and robustness of a cost-effective and sustainable Helium saving injector for the analysis of polychlorinated dibenzo-pdioxins/furans (PCDD/PCDF).</li>
<li>Methods: Sample analysis was carried out on the Thermo Scientific TSQ 9610 GC-MS/MS equipped with the new Thermo Scientific iConnect HeSaver-H2Safer split/splitless (SSL) injector. A sample volume of 1.5 μL was injected for chromatographic separation using a TG-Dioxin (60 m × 0.25 mm, 0.25 μm) capillary GC column with previously described conditions.1The GC-MS/MS system was equipped with an advanced electron ionization (AEI) source to increase sensitivity for analyte detection. Quantification was performed using isotopic dilution in Thermo Scientific Chromeleon Chromatography Data System software using the Dioxin Analyzer workflow.</li>
<li>Results: The He saver demonstrated excellent robustness, precision, and sensitivity for PCDD/F analysis in soil extracts (analyzed with no prior clean-up) at fg levels while consuming 8 times less helium compared to the standard SSL injector.</li>
</ul>

News from LabRulezGCMS Library Week 29, 2024

Our Library never stops expanding. What are the most recent contributions to LabRulezLCMS Library in the week of 15th July 2024? Check out new documents from the field of liquid phase, especially HPLC and LC/MS techniques!
<blockquote>
<h4>👉 <a href="https://lcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT LCMS AND RELATED TECHNIQUES</a></h4>
</blockquote>
<blockquote>
👉 Need info about different analytical techniques? Peek into <a href="https://gcms.labrulez.com/library">LabRulezGCMS</a> or <a href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.
</blockquote>
This week we bring to you poster presentations from <a href="https://lcms.labrulez.com/events/568">ASMS 2024</a> by Agilent Technologies, Shimadzu, Thermo Fisher Scientific, and Waters Corporation!
<h4>1. Agilent Technologies: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_fluoromatch_asms_2024_tp113_en_agilent_93ee360315.pdf">Leveraging the MS1 Dimension and Formula Prediction in Non-Targeted Analysis of PFAS using New FluoroMatch Algorithms: Assessing Confidence and Coverage</a></h4>
<ul>
<li>poster - ASMS 2024</li>
</ul>
FluoroMatch Covers the Entire Data-Processing Workflow, and Supports Various Acquisition Modes
<ul>
<li>Data was acquired on an Agilent 6546 LC/Q-TOF for this study to assess PFAS in dried blood spot cards (paper) and blood on dried blood spot cards</li>
</ul>
Conclusions:
<ul>
<li>FluoroMatch can be used to rapidly annotate PFAS in an automatic fashion, determine unknowns and expand annotation using an interactive visualizer. Formula prediction provides a significant benefit by providing evidence for annotation for molecules which are considered tentative using other lines of evidence, or for which the signal is too low to get quality MS/MS.</li>
<li>The FluoroMatch formula prediction algorithm is highly sophisticated and has several new or optimized approaches for formula prediction of fluorine containing compounds. With the additional use of homologous series assigning the predicted formula with the most common motifs for all members of a series, the resulting annotations are highly confident (0% false positives in this case for the four series with confident assignments).</li>
</ul>
<h4>2. Agilent Technologies: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_exd_6545xt_mabs_glycopeptide_asms_2024_mp665_en_agilent_01a5c15cdd.pdf">Peptide Mapping of Tryptic Digests for mAbs using a novel ECD cell on the 6545XT AdvanceBio LC/Q-TOF Mass Spectrometer</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
Introduction:
Post-translation modifications (PTMs) on monoclonal antibodies (mAb) play an important role in the safety, efficacy, and binding of a therapeutic to its target [1]. Common examples of PTMs that seek to be identified include glycosylation and phosphorylation. One challenge in the identification of these PTMs is that dissociation techniques such as collision-induced dissociation (CID) can break apart these fragile modifications. Here, we describe the use of an electron-based dissociation technique (ExD) that supplies low-energy electrons for the fragmentation of tryptic digests that contain glycosylation at asparagine consensus sites (NXS/T). The fragmentation of trastuzumab tryptic digest on a 6545XT AdvanceBio LC/Q-TOF using CID is compared to illustrate that CID alone will fragment these labile PTMs.
Conclusions: The Agilent 6545XT AdvanceBio LC/Q-TOF with ExD cell enables glycopeptide analysis with excellent sequence coverage assessed using MassHunter BioConfirm 12.1
<ul>
<li>LC/MS conditions were optimized to detect low-abundant glycopeptide species from NIST and trastuzumab</li>
<li>MS/MS spectra for glycopeptides using ExD show peptide fragments with intact glycans and excellent sequence coverage along the peptide backbone</li>
<li>For CID mode, no intact glycan fragments are observed. Instead, HexNAc glycan fragment at m/z 204.086 is observed</li>
</ul>
<h4>3. Shimadzu: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ASMS_2024_Th_P_178_e34df60086.pdf">Quantitation of free amino acids in human plasma by Single Quadrupole LC-MS</a></h4>
<ul>
<li>poster - ASMS 2024</li>
</ul>
Introduction: Amino acids are organic compounds that combine to form proteins. They are typically known as the building blocks of protein. Quantitative analysis of amino acids from biological fluids is of great importance in the clinical diagnosis of inborn errors of amino acid metabolism. The assessment of amino acids in body fluids is needed for the diagnosis and treatment of metabolic diseases. We have here performed a high-throughput method for analysis of amino acids in plasma samples. The method combines classical protein hydrolysis and derivatization with fast separation by UHPLC and detection by a single quadrupole mass spectrometer
Conclusion:
<ul>
<li>Liquid chromatography triple quadrupole mass spectrometry (LCMS/MS) analysis of amino acids is becoming the method of choice by more and more laboratories because of its speed, sensitivity, and increased specificity. Although LC-MS/MS instruments are more selective and sensitive than LC-MS single quadrupole instruments, LC-MS can also be used in the quantitative analysis of amino acids when the necessary conditions are provided.</li>
<li>The required sensitivity and chromatographic separation were achieved with the single quadrupole LC-MS.</li>
<li>The method can quantitatively analyze 37 Amino acids in biological fluids such as plasma in less than 20 minutes.</li>
</ul>
<h4>4. Shimadzu: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/ASMS_2024_TP_198_Shimadzu_MALDI_IHC_Benchtop_bad9f3fdc3.pdf">Benchtop Matrix Assisted Laser Desorption Ionization Mass Spectrometry Imaging of Human Tonsil Proteins using MALDI HiPLEX-IHC Probes</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
Introduction:
<ul>
<li>MALDI mass spectrometry imaging (MSI) is a versatile technique capable of characterising lipid, polysaccharide, metabolite, pharmaceutical, protein and peptide distributions within a wide variety of samples. Recently, MSI has been combined with commercially available antibody probes containing photocleavable mass-tags (PC-MTs) which target specific proteins in what has been termed MALDIimmunohistochemistry (MALDI-IHC) MSI.</li>
<li>In this study, we show imaging of FFPE human tonsil sections on an entry level benchtop MALDI-8020 using both a multiplex of 6 antibodies and a cancer marker screening panel consisting of a multiplex of 20 antibodies at a stage step size of 30μm, demonstrating a reliable, lowcost approach with good quality results.</li>
<li>Analysis of a follicular hyperplasia tissue sample showed visible differences from normal human tonsil tissue relating to structural features and cell distributions (Fig. 1)</li>
</ul>
Conclusion:
<ul>
<li>We have successfully mapped up to 20 biomarkers with a stage step size of 30µm using a low cost, linear benchtop MALDI-TOF mass spectrometer in conjunction with the Miralys probe kit.</li>
<li>The spectra were well-resolved allowing for clear and specific imaging in both normal and clinically significant samples.</li>
<li>The Shimadzu MALDI-8020 and MALDI-8030 MALDI-TOF mass spectrometers are robust systems with class leading sensitivity and resolution capable of a wide variety of applications including, as demonstrated here, MALDI imaging. These systems can provide an invaluable contribution to any research laboratory.</li>
</ul>
<h4>5. Thermo Fisher Scientific: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_144_transformation_protac_metabolites_multi_stage_lc_hram_ms_po144_asms2024_en_4db8598a6b.pdf">Confident transformation site localization of PROTAC drug metabolites facilitated by multi-stage fragmentation LC-HRAM-MS</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
<h5>Abstract:</h5>
<ul>
<li>Purpose: Confident characterization of PROTAC drug metabolites for transformation site localization and soft-spot analysis.</li>
<li>Methods: Drug metabolites were analyzed using MSn fragmentation data acquisition on a Thermo Scientific Orbitrap Ascend Biopharma Tribrid mass spectrometer and data interpretation in Thermo Scientific Compound Discoverer 3.3 SP3 software.</li>
<li>Results: PROTAC drug metabolism was found to be extensive for the investigated compounds. Among the detected metabolites, several isomeric compounds were found where MSn fragmentation data could be used to reduce ambiguity in the transformation site localization, especially for metabolites with higher molecular weights.</li>
</ul>
Conclusions:
<ul>
<li>The utility of flexible MS data acquisition methods for metabolite identification could be demonstrated with two representative PROTAC compounds, MZ1 and dBET1, which exhibit extensive metabolism in vitro.</li>
<li>MSn fragmentation data helped to enhance the precision of transformation site localization, particularly for isomeric metabolites and those with high molecular weights.</li>
</ul>
<h4>6. Thermo Fisher Scientific: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_145_unleashing_power_ht_dia_orbitrap_exploris_240_ms_accurate_quantitation_po145_asms2024_en_2a2f215fdf.pdf">Unleashing the power of HT-DIA acquisition on Orbitrap Exploris 240 MS – Precise and accurate quantitation at 260 SPD</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
<h5>Abstract:</h5>
Assessing and demonstrating the qualitative and quantitative performance of fast data-independent acquisition (DIA) gradients (&lt;270SPD) on a Thermo Scientific Orbitrap Exploris 240 mass spectrometer (MS), Thermo Scientific Vanquish Neo UHPLC system and micropillar array-based 5.5 cm Thermo Scientific µPAC Neo high-throughput HPLC column.
Conclusions: The performance of a novel high throughput (HT) DIA workflow for label-free quantitation was demonstrated by combining an Orbitrap Exploris 240 mass spectrometer with fast capillary flow chromatography on a high throughput µPAC Neo HPLC column and Vanquish Neo UHPLC system. Key performance criteria of the setup/workflow include:
<ul>
<li>Excellent quantitation accuracy and precision for small amounts of bacterial and fungal proteomes from mammalian background proteomes</li>
<li>Increased sample throughput with minimal impact on the quality of the obtained data and proteome coverage </li>
<li>Outstanding instrument productivity at sample turnover rates up to 250 samples per day </li>
<li>Interlaboratory reproducibility, long-term stability, and robustness essential for large cohort and multi center studies PO002624</li>
</ul>
<h4>7. Waters Corporation: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/2024_asms_hatch_mushroom_coffee_9c919673f3.pdf">NON-TARGETED ANALYSIS OF MUSHROOM-CONTAINING COFFEE PRODUCTS USING ION MOBILITY-HIGH RESOLUTION MASS SPECTROMETRY</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
INTRODUCTION:
<ul>
<li>In recent years, the health benefits of mushrooms—including anti- inflammatory effects1 and improved cognitive function2—have led to huge growth in the number of food and supplement products containing so- called &quot;functional&quot; mushrooms.</li>
<li>There is a wide variety of coffee products currently on the market that are blended with extracts from an assortment of different mushroom species.</li>
<li>In this study, we characterized mushroom coffee products containing up to three mushroom species: chaga, cordyceps, and lion&#39;s mane. The chemical fingerprints were compared with that of traditional coffee.</li>
</ul>
Conclusion:
<ul>
<li>A series of oligosaccharides were observed in mushroom coffees and cordyceps capsules, but not chaga or lion’s mane capsules, nor in traditional coffee. These oligosaccharides may contribute to enhanced health benefits of mushroom coffee.</li>
<li>Trehalose disaccharide displayed variability among the mushroom coffees, but was relatively consistent across the cordyceps, chaga, and lion’s mane capsules.</li>
<li>Taken together, these observations suggest that the extraction process (and/or the parts of the mushrooms extracted) governs the oligosaccharide content more than the specific mushroom species included in a product, though further testing is needed.</li>
</ul>
<h4>8. Waters Corporation: <a href="https://lcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/2024_asms_sarah_characellides_828ec17fb4.pdf">Ion Mobility Separation Of Marine Natural Products: Characellides from the Deep-sea Sponge Characella pachastrelloides</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
Introduction: Characella pachastrelloides was first described in 1876 as part of a collection of deep- sea sponges.1 Deep-sea sponges are a source of unique natural products partly due to the extreme environment they inhabit. This study looks at a group of glycolipopeptides known as characellides that were isolated from C. pachastrelloides and found to be bioactive metabolites.2,3 While HRMS can be used for some structural characterization, full elucidation of natural product structures remains challenging. The ‘gold-standard’ method for structural characterization of natural product compounds is nuclear magnetic resonance (NMR). However, certain compounds can be difficult to isolate or at concentrations too low for quality NMR analysis. This study investigates if ion mobility (IMS) can be another tool for structural assignments of these compounds.
Conclusions:
<ul>
<li>The structurally similar characellide isomers A and B were able to be separated in ion mobility space by utilizing multiple passes in the Cyclic IMS device</li>
<li>The added separation power of IMS led to the discovery of two new compounds with the same molecular formula as Characellides C and D.</li>
<li>Additional related compounds were identified with molecular networking and their CCS values were calculated to give insights into the structural diversity of this unique set of compounds.</li>
</ul>

News from LabRulezLCMS Library Week 29, 2024

Our Library never stops expanding. What are the most recent contributions to LabRulezICPMS Library in the weeks Weeks 27-29, 2024? Check out new documents from the field of spectroscopy, especially ICP/MS techniques!
<blockquote>
<h4>👉 <a href="https://icpms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT ICPMS AND RELATED TECHNIQUES</a></h4>
</blockquote>
<blockquote>
👉 Need info about different analytical techniques? Peek into <a href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a href="https://gcms.labrulez.com/library">LabRulezGCMS</a> libraries.
</blockquote>
<h4>1. Agilent Technologies: <a href="https://icpms.cz/labrulez-bucket-strapi-h3hsga3/ICP_MS_Intelli_Quant_Analysis_Technical_Overview_f68dc39e11.pdf">Agilent ICP-MS IntelliQuant Analysis</a></h4>
<ul>
<li>Technical Overview: An overview of QuickScan, IntelliQuant, and Star Rating</li>
</ul>
Introduction: Introduced in Agilent ICP-MS MassHunter version 4.6, IntelliQuant for ICP-MS provides an automated semiquantitative analysis for every sample. Calibration and background correction are automatically made with no user intervention, and data is presented in an easily understood periodic table heat map format and a comprehensive data table.
IntelliQuant is possible because a QuickScan can be performed when measuring each sample. The optional two second QuickScan acquires a complete mass spectrum of the entire measurable mass range, facilitating semiquantitative and Total Matrix Solids (TMS) calculations of every sample.
TMS levels are calculated from the IntelliQuant data. Similar to Total Dissolved Solids (TDS), TMS is the sum of the key matrix elements in each sample. Included in the TMS calculation are the elements typically considered to contribute to matrix effects, such as ionization suppression and matrix deposition on interface cones and lenses. Gas elements, including elements in acids such as HCl and HNO₃ , do not cause appreciable matrix effects in ICP-MS, so they are excluded from the calculation.
<h4>2. Agilent Technologies: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/po_7850_icpms_elemental_impurities_oligo_asms_2024_mp131_en_agilent_e8292cc884.pdf">Analysis of Elemental Impurities in Synthetic Oligonucleotides by ICP-MS In compliance with USP &lt;232&gt;/&lt;233&gt; and ICH Q3D(R2)/Q2(R1)</a></h4>
<ul>
<li>Poster - ASMS 2024</li>
</ul>
Introduction: Synthetic oligonucleotides are short chains (oligomers) of deoxyribonucleic acid (DNA) or ribonucleic acid (RNA) molecules. They are used in applications such as polymerase chain reaction (PCR) tests, DNA sequencing and novel therapeutic products.
The synthesis of oligonucleotides involves a four-step cyclic process followed by multi-step downstream purification. This manufacturing process as well as environment, packaging, and container closure systems can be potential sources of contamination leading to inorganic impurities formation.
To control and monitor product safety, permitted daily exposure (PDE) limits of 24 elements are defined in ICH guideline Q3D(R2)1 and USP chapter &lt;232&gt;2 . ICH Q2(R1)3 and USP&lt;233&gt; 4 describe analytical measurement requirements and procedures for the measurement of those elemental impurities. Although oligonucleotide products have not been included in those regulatory guidelines yet, the industry common practice is to follow those guidelines.
In this study, an analytical workflow (Figure1) was developed in accordance with the ICH/USP guidelines for the analysis of elemental impurities in an oligonucleotide sample using an Agilent 7850 ICP-MS. Data was acquired to evaluate the accuracy, specificity, reproducibility, and ruggedness of the method.
Conclusions: The study has demonstrated the suitability of the Agilent 7850 ICP-MS for the identification and quantification of 24 elements in a synthetic oligonucleotide sample in compliance with existing USP and ICH guidelines. Instrument and method performance requirements for stability, detectability, precision, specificity, ruggedness, accuracy, and spike recovery were all achieved per the criteria given in USP &lt;232&gt;/&lt;233&gt; and ICH Q3D(R2)/Q2(R1).
As the development and use of oligonucleotides in therapeutic applications continue to advance, the elemental impurities analysis of oligonucleotides using 7850 ICP-MS can safeguard the product quality and safety.
<h4>3. Thermo Fisher Scientific: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_002822_tea_icap_rqplus_food_an002822_em_en_7e73327401.pdf">Accurate and reliable multielement analysis of alternative protein foods using ICP-MS</a></h4>
<ul>
<li>Application note - Food safety</li>
</ul>
Goal: To demonstrate the applicability of the Thermo Scientific™ iCAP™ RQplus ICP-MS instrument for fast and accurate, highly sensitive, and reliable determination of nutritional and toxic trace elements in alternative protein food samples.
Keywords: ICP-MS, AGD, He-KED, half-mass correction, accuracy, robustness, toxic elements, nutritional elements
<h4>4. Thermo Fisher Scientific: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_002822_tea_icap_rqplus_food_an002822_em_en_7e73327401.pdf">Analysis of process water from hydrogen fuel cells using triple quadrupole inductively coupled plasma mass spectrometry (ICP-MS)</a></h4>
<ul>
<li>Application note - Industrial</li>
</ul>
Goal: To demonstrate the analysis of process water from hydrogen fuel cells for inorganic trace contaminants with high sensitivity and accuracy using triple quadrupole ICP-MS.
Keywords: Fluorine, fuel cell, high resolution, ICP-MS, KED, PEM, process water, triple quadrupole, TQ-O₂ mode
<h4>5. Thermo Fisher Scientific: <a href="https://icpms.labrulez.com/labrulez-bucket-strapi-h3hsga3/an_002822_tea_icap_rqplus_food_an002822_em_en_7e73327401.pdf">Combining full spectrum read-out and innovative automation capabilities for the robust and fast analysis of major and trace elements in fertilizers using ICP-OES</a></h4>
<ul>
<li>Application note - Environmental</li>
</ul>
Goal: To demonstrate the capabilities of the Thermo Scientific™ iCAP™ PRO XP ICP-OES Duo instrument, in conjunction with the Thermo Scientific™ iSC-65 Autosampler, for the fast and robust elemental analysis of fertilizers.
Keywords: ICP-OES, robustness, method validation, sensitivity, Step Ahead, limits of quantitation, analytical testing, toxic elements.

News from LabRulezICPMS Library Weeks 27-29, 2024

Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 22nd July 2024? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!
<blockquote>
<h4>👉 <a href="https://gcms.labrulez.com/library">SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</a></h4>
</blockquote>
<blockquote>
👉 Need info about different analytical techniques? Peek into <a href="https://lcms.labrulez.com/library">LabRulezLCMS</a> or <a href="https://icpms.labrulez.com/library">LabRulezICPMS</a> libraries.
</blockquote>
This week we bring to you poster presentations from <a href="https://gcms.labrulez.com/events/568">ASMS 2024</a> by LECO, Agilent Technologies, and Thermo Fisher Scientific! And as a bonus two application notes from Shimadzu and Thermo Fisher Scientific.
<blockquote>
💡 + 100 ASMS posters and presentations <a href="https://gcms.labrulez.com/library?mainauthorItems=284">available in the LabRulezGCMS library</a> (unique search and filtering)
</blockquote>
<h4>1. LECO: <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Long_Lifetime_Ion_Detector_GC_G_Cx_GC_TOFMS_MS_ASMS_24_LPSS_326_4c9e1fb7a1.pdf">A Novel Long-Lifetime Ion Detector for GC-TOFMS and GCxGC-TOFMS with Sub-Femtogram Detection Limits</a></h4>
<ul>
<li>poster - ASMS 2024</li>
</ul>
Introduction: Ion detection efficiency and fast response times are critical aspects of the ion detectors used in time-of-flight mass spectrometry (TOFMS). With modern advancements in ionization, ion optics, and ion transfer efficiency, TOFMS systems are capable of generating high ion flux onto the ion detectors. Having an ion detector that is capable of maintaining optimal performance over a long period of time while accepting high amounts of ion flux is a significant challenge in development of TOFMS instrumentation. Improvements in detector life will minimize maintenance costs and improve TOFMS user experience. A novel long-lifetime ion detector was developed in partnership with El Mul Technologies for use in LECO’s Pegasus® BTX GC and GCxGCTOFMS. The system was thoroughly evaluated for sensitivity and robustness, including longevity of the detector.
Conclusions: The Pegasus BTX GC(GCxGC)-TOFMS with a novel Long-Lifetime Ion Detector has demonstrated the following performance characteristics:
<ul>
<li>Sub-2 fg IDL for GC-TOFMS and Sub-fg IDL for GCxGC-TOFMS </li>
<li>Linear dynamic range of 5 orders of magnitude in GC-TOFMS and 4 orders of magnitude in GCxGC-TOFMS</li>
<li>Robust operation: the detector bias remains consistent and BTX peak intensity remains consistent over long periods of time, even with large numbers of samples acquired and significant amounts of charge accumulation on the detector.</li>
</ul>
<h4>2. Thermo Fisher Scientific: <a href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/po_142_utilizing_hydrogen_pesticides_food_gc_ms_po142_asms2024_en_7ed0951b93.pdf">Utilizing hydrogen carrier gas for sensitive analysis of pesticides in food using gas chromatography mass spectrometry</a></h4>
<ul>
<li>poster - ASMS 2024</li>
</ul>
<h5>Abstract</h5>
Purpose: To demonstrate the performance of the Thermo Scientifc HeSaverH2Safer kit for iConnect split-splitless (SSL) injection module for trace analysis of pesticides using H2 as a carrier gas as a safe and sustainable solution for laboratory operations.
Methods: In this study, hydrogen was used as a carrier gas for GC-MS/MS analysis of trace levels of pesticides in food. The GC was fitted with a new hydrogen safer split/splitless injector, with chromatographic separation performed on a TG-5 SIL MS(30 m × 0.25 mm, 0.25 μm) capillary GC column. The chromatographic conditions applied ensured critical pair separation was achieved. The GC-MS/MS system was equipped.
<h5>Conclusions</h5>
<ul>
<li>The use of the HeSaver-H2Safer technology allows for a safe and compliant use of hydrogen as an alternative carrier gas in GC/GC-MS applications without the need to install a hydrogen sensor and removes any risk of unwanted reactions with the sample in the hot SSL injector.</li>
<li>When used with hydrogen, the limited carrier gas consumption offered by the HeSaverH2Safer mode permits a very controlled system demand for hydrogen, making this solution ideal for laboratories working with hydrogen generators.</li>
<li>Migrating the GC-MS/MS method from helium to hydrogen requires an adaptation of method parameters to address (i.e., retention time shift and different fragmentation patterns).</li>
<li>97% of pesticides in baby food and 98% in honey showed a linear response in the concentration range 0.005–0.500 mg/kg and the relative standard deviation for N=5 repeats of each sample type at 0.01 mg/kg was equal or lower than 10% for 98% of the evaluated compounds with an advanced electron ionization (AEI) source to increase sensitivity for analyte detection. Quantification and assessment of critical regulatory requirements, such as linearity and sensitivity, were performed in a single software.</li>
</ul>
<h4>3. Agilent Technologies: <a href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/po_142_utilizing_hydrogen_pesticides_food_gc_ms_po142_asms2024_en_7ed0951b93.pdf">Analyzing Nitrosamines with Hydrogen Carrier Gas: GC/MS/MS Analysis of Nitrosamines in Sartan Drugs</a></h4>
<ul>
<li>Poster Reprint - ASMS 2024</li>
</ul>
Introduction: The limited availability of helium has been a concern, leading to a growing interest in switching to alternative carrier gases like hydrogen. Hydrogen offers several advantages over helium1 , including faster run times and improved chromatographic resolution. Helium is commonly used as a carrier gas for analyzing nitrosamine impurities in pharmaceuticals. However, there are concerns that nitrosamines may react with hydrogen, forming unwanted byproducts. To ensure that using hydrogen as a carrier gas does not impact spectral quality, we evaluated its suitability for analyzing eight impurities:
<ul>
<li>N-nitrosodimethylamine (NDMA),</li>
<li>N-nitrosomethylethylamine (NMEA),</li>
<li>N-nitrosodiethylamine (NDEA),</li>
<li>N-nitroso-ethylisopropylamine (NEIPA),</li>
<li>N-nitrosodiisopropylamine (NDIPA),</li>
<li>N-Nitrosodipropylamine (NDPA),</li>
<li>N-nitrosodi-n-butylamine (NDBA),</li>
<li>N-Nitrosopiperidine (NPIP).</li>
</ul>
Hydrogen carrier gas was used with the 7000E and 7010 Series GC/TQ systems equipped with the HydroInert and HES ion sources respectively, assessing spectral quality, linearity, repeatability, recovery, and compliance with nitrosamine analysis regulations.
MassHunter 13 software suite provided the tools for data acquisition and processing to be performed under a unified compliance environment. OpenLab Electronic Content Management (ECM) XT includes native tools to facilitate compliance, including the ability to create users with affiliated permissions, the generation of audit trails, and remote data storage.
Conclusions:
<ul>
<li>The 7000E and 7010 Series GC/TQ systems equipped with the HydroInert and HES, respectively, exhibited exceptional performance in determining eight nitrosamine drug impurities in sartan drug products and substances using hydrogen carrier gas.</li>
<li>The method was validated at 30 ppb with acceptable recovery and long-term repeatability. </li>
<li>The 7010 Series GC/TQ system enabled a smooth switch between helium and hydrogen carrier gas without compromising the performance of the methods. </li>
<li>Both the HydroInert and the HES sources facilitated achieving the necessary detection limits for the tested impurities.</li>
</ul>
<h4>4. Agilent Technologies: <a href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/po_142_utilizing_hydrogen_pesticides_food_gc_ms_po142_asms2024_en_7ed0951b93.pdf">Analysis of Essential Oils Using a Comprehensive GCxGC with a Reverse Flow Modulator Combined with High Resolution GC/MS</a></h4>
<ul>
<li>Poster Reprint - ASMS 2024</li>
</ul>
Introduction: Essential oils are typically analyzed to determine their chemical composition contributing to flavor and quality as well as to evaluate their authenticity and identify adulterants. Essential oils are often complex samples with high number of volatile and semi-volatile components that include many isomers with highly similar spectra and close Retention Indices (RIs) when separated on a single column. Hence, a comprehensive GCxGC approach is preferable to achieve an appropriate chromatographic separation for this sample matrix. In this study we used comprehensive GCxGC coupled to a high-resolution accurate mass GC/MS to identify the essential oil components. Here we also investigate approaches for comparison of the complex GCxGC essential oil data.
Conclusions:
<ul>
<li>Several comprehensive GCxGC configurations and method using the high-resolution GC/Q-TOF and RFM were developed and optimized using a diesel sample. </li>
<li>Essential oils were analyzed using the optimized GCxGC approach, and the workflows for compound identification and statistical analysis were evaluated.</li>
</ul>
<h4>5. Shimadzu: <a href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/an_01_00746_en_e14cf49b7b.pdf">Greenhouse Gas Analyzer</a></h4>
<ul>
<li>Application</li>
</ul>
User Benefits:
<ul>
<li>Simultaneously measures the 3 main greenhouse gases: CH₄, CO₂, and N₂O.</li>
<li>Offers short analysis cycle times and is equipped with an AOC-6000 Plus syringe injection system to analyze large numbers of samples.</li>
<li>Uses nitrogen as a carrier gas for lower running costs.</li>
</ul>
Introduction: Greenhouse gases are a major cause of climate change, and carbon dioxide, (CO₂), methane (CH₄), and nitrous oxide (N₂O) are considered the 3 primary greenhouse gases. Although CO₂ accounts for the majority of greenhouse gas emissions followed by CH₄, reducing CH₄ emissions is considered important because CH₄ has a warming effect that is more than twenty times greater than CO₂. At the United Nations Climate Change Conference (COP26) in November 2021, over 100 countries joined the Global Methane Pledge, which pledges by 2030 to reduce global CH₄ emissions by 30 % compared to 2020 levels. The Greenhouse Gas Analyzer is a gas chromatography system that has been developed by Shimadzu in collaboration with the National Agriculture and Food Research Organization (NARO) (Fig. 1). Measuring levels of CH₄, CO₂, and N₂O simultaneously in a single sample is difficult, but the Greenhouse Gas Analyzer has been designed to do this simultaneously, which reduces analytical errors and improves the sampling speed, giving researchers a valuable tool in reducing greenhouse gas emissions.
This Application News describes using the Greenhouse Gas Analyzer to simultaneously measure CO₂, CH₄, and N₂O levels.
Conclusion: The Greenhouse Gas Analyzer can simultaneously measure 3 greenhouse gases in atmospheric air in a single analysis. Each analysis by the Greenhouse Gas Analyzer is performed in 8 minutes with an analysis cycle time of 10 minutes.
<h4>6. Thermo Fisher Scientific: <a href="https://gcms.cz/labrulez-bucket-strapi-h3hsga3/an_002695_gc_triplus_rsh_smart_sample_prep_environ_an002695_na_en_77a5aa2300.pdf">An automated approach for the analysis of VOCs in drinking and surface water by using the TriPlus RSH SMART VOC Sample Prep Station</a></h4>
<ul>
<li>Application - Environmental</li>
</ul>
Goal: The aim of this study is to demonstrate the suitability of the Thermo Scientific™ TriPlus™ RSH SMART VOC Sample Prep Station for the analysis of volatile organic compounds (VOCs) in drinking and surface water by using a fully automated sample preparation workflow.
Keywords: Automated sample preparation, TriPlus RSH SMART Sample Prep Station, volatile organic compounds, VOCs, drinking water, surface water, gas chromatography, TRACE 1610 GC, single quadrupole mass spectrometry, ISQ 7610 GC-MS.
Conclusions: The results of these experiments demonstrate that the automated sample preparation capability of the TriPlus RSH SMART VOC Sample Prep Station coupled to the ISQ 7610 GC-MS system provides an ideal solution for water testing laboratories looking to improve productivity and deliver confident results.
<ul>
<li>Static headspace is a convenient solventless extraction technique for volatiles in water with almost no sample preparation required. </li>
<li>Unattended operations of up to 210 samples can be achieved with the automated calibration dilution and ISTD addition workflows.</li>
<li>The automated addition of fresh reagent just before the incubation increases the stability of ISTD/surrogates mix, therefore improving the accuracy of the quantitation of target analytes during data reprocessing.</li>
<li>The TriPlus RSH SMART VOC Sample Prep Station ensures increased sample integrity for highly reliable quantitative analysis, and reduced errors or possible cross-contaminations, maximizing the productivity of the laboratory. Additionally, it allows saving valuable analyst time and improving safety by limiting the user’s exposure to toxic chemicals. </li>
<li>The integrated control for both autosampler and GC-MS in a single CDS ensures a streamlined automated workflow from on-line sample preparation to sequence setup, data acquisition, and reporting. </li>
<li>Suitability of headspace sampling for analysis of VOCs was demonstrated with R2 &gt; 0.990, RRF %RSD &lt; 20%, and calculated amount within 20% of the spiked concentration. </li>
<li>Inter-day reproducibility was demonstrated by running three batches of samples bracketed with QCs. Average absolute peak area %RSD across the entire evaluation period was &lt;20%, the QC calculated amount was within 20% of the expected value, and the calculated recovery was within 70–130%, with the only exception of 1,2-dibromo-3-chloropropane for which the % recovery was 132. </li>
<li>Reliable quantitative analysis was achieved for drinking water samples and surface water samples analyzed in three different batches across six working days. All the sample results were compliant with the thresholds set by the current EU regulation.</li>
</ul>

News from LabRulezGCMS Library - Week 30, 2024

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News from LabRulezGCMS Library - Week 30, 2024

News from LabRulezICPMS Library Weeks 27-29, 2024

News from LabRulezLCMS Library Week 29, 2024

News from LabRulezGCMS Library Week 29, 2024

Upcoming events

Thermo Fisher Scientific Mass Spectrometry Users’ Meetings 2026

The International School on Mass Spectrometry (IntSMS) 2026

SciY at Small molecule NMR conference 2026 (SMASH)

Webinars

TechTalk: Benefits of high-resolution ICP-OES for challenging applications

LC-MS/MS Analysis of Nitrosamines using novus V55

GLP-1 & GIP under the lens: HRMS strategies for synthetic peptide profiling