Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Kalpana Talari, Sai Krishna Ganji, Satish Mutyam, Raja Rajeswari Tiruveedula Abstract: European Journal of Mass Spectrometry, Ahead of Print. A rapid and sensitive analytical method was developed to quantitatively determine organic acids (OAs) from fish feed samples extracted by ion-pair (IP) solvent extraction, followed by in-situ butylation and gas chromatography-mass spectrometric (GC-MS) analysis. The extraction of OAs was carried out with acetonitrile containing 10 mM tetrabutylammonium hydroxide (TBAH), and the analytes were derivatized to their butyl esters in the injection port of the GC-MS system. The developed method was validated in the range of 1–5000 ng/g, with recoveries ranging from 93–117%. The limit of detection (LOD) and limit of quantification (LOQ) of the method was 1–5 ng/g and 2–10 ng/g, respectively, yielding good linearity (R2 > 0.9990) and precision with a relative standard deviation less than 10%. The proposed method was successfully applied to analyze OAs in sinking and floating fish feed samples. The analyzed samples showed the presence of benzoic, succinic, fumaric, glutaric, adipic, and phthalic acids in sinking feed samples; and benzoic, succinic, adipic, phthalic acids in floating feed samples, respectively. Citation: European Journal of Mass Spectrometry PubDate: 2022-06-24T05:21:16Z DOI: 10.1177/14690667221103227
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Emily Yii Ling Wong, Gabriel Onn Kit Loh, Chen Zhu Goh, Yvonne Tze Fung Tan, Sharon Shi Min Ng, Kian Boon Law, Kit Yee Cheah, Hani Farhana Mohd, Kok Khiang Peh Abstract: European Journal of Mass Spectrometry, Ahead of Print. A fast, selective and reproducible LC-MS/MS method with simple sample preparation was developed and validated for a polar compound, allopurinol in human plasma, using acyclovir as internal standard (IS). Chromatographic separation was achieved using Agilent Poroshell 120 EC-C18 (100 × 2.1 mmID, 2.7 µm) analytical column. The mobile phase was comprised of 0.1%v/v formic acid-methanol (95:05; v/v), at a flow rate of 0.45 mL/min. The effect of different protein precipitation agents used in sample preparation such as methanol, acetonitrile, a mixture of acetonitrile-methanol and a mixture of acetonitrile-acetone were evaluated to optimize the extraction efficiency of allopurinol and IS. The use of acetone-acetonitrile (50:50, v/v) as protein precipitating agent shortened the sample preparation time and improved the recovery of allopurinol to above 93%. The IS-normalised matrix factors at two concentration levels were 1.0, with CV of 5.1% and 4.2%. Allopurinol in plasma was stable at benchtop for 24 h, in autosampler tray for 48 h, in instrumentation room for 48 h, in freezer after 7 freeze-thaw cycles and in freezer for 140 days. Allopurinol stock standard solutions were stable for 140 days at room temperature and in the chiller. The short sample run time of the validated bioanalytical method allowed high throughput analysis of plasma samples in pharmacokinetic study of an allopurinol formulation. The robustness and reproducibility of the bioanalytical method was reaffirmed through incurred sample reanalysis (ISR). Citation: European Journal of Mass Spectrometry PubDate: 2022-06-07T05:19:36Z DOI: 10.1177/14690667221105837
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Ashish Kumar Pal, Raja Sundararajan Abstract: European Journal of Mass Spectrometry, Ahead of Print. Atorvastatin calcium is employed as front-line treatment for cardiovascular diseases. According to the international conference on harmonization (ICH) guideline ICH Q3D, elemental impurities can come into drug products from various sources. These elemental impurities do not have any therapeutic benefit to the end-user. On the contrary, it harms the normal physiological system. Class 1 elements like arsenic, cadmium, mercury, and lead are inorganic impurities that can cause toxic effects on the human body. Nickel was used as a catalyst during the synthesis process of atorvastatin calcium. It comes under the Class-2A, can cause toxicity to humans, and must be quantified. A simple, fast, reliable inductively coupled plasma mass spectrometric method for the estimation of elemental impurities like arsenic, cadmium, mercury, lead, and nickel in atorvastatin calcium by open sample digestion technique was developed and validated in accordance with ICH Q3D and USP and USP general chapter. Internal standards like indium, terbium, thallium, bismuth and yttrium were used to correct the non-spectral interferences that were generated during analysis. Gold was added to all solutions as it preserves mercury by amalgamation. The system performance was evaluated every time my performing system suitability parameters. The limits for all the elements were fixed in accordance with ICH Q3D. The limit of detection and the limit of quantification for all the five elements were estimated. Method specificity was proven by checking for interferences due to the sample matrix and other elements. Linearity of each element in standards was established from 25% to 200% of sample concentration, and correlation coefficients were found to be not less than 0.999. The accuracy of the method was demonstrated at three spiking levels at 50%, 100%, and 150% of the J-value for all the elements. The recoveries for all elements at each level were within the range of 90–120%. Method precision was proved at 100% J-value. The relative standard deviation of all elements was less than 5%. It concludes that this newly developed and validated reliable inductively coupled plasma mass spectrometric method for estimating of elemental impurities like arsenic, cadmium, mercury, lead, and nickel in atorvastatin calcium was within the permitted limit and suitable for routine use. Citation: European Journal of Mass Spectrometry PubDate: 2022-06-03T07:56:16Z DOI: 10.1177/14690667221105835
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Filip Pančík, Zuzana Pakanová, Jana Mečárová, Alžbeta Čížová, Slavomír Bystrický, Stanislav Kozmon, Peter Baráth Abstract: European Journal of Mass Spectrometry, Ahead of Print. Cholera is a life-threatening diarrhoeal disease caused by ingestion of Vibrio cholerae. There are at least 200 serogroups of V. cholerae but only two of them are causing epidemics – O1 and O139 serogroups. Fragmentation analysis of O-antigen, also known as O-specific polysaccharide (OSP), from lipopolysaccharide (LPS) is important to obtain new information about its structure, such as fragmentation patterns and fragment structures. In the present study, OSP and core (OSPc) structure from V. cholerae O139 was studied using matrix-assisted laser desorption ionization (MALDI)-time of flight (TOF) and direct injection electrospray ionization (ESI)-MS methods. MALDI-TOF analysis was performed in positive-ion reflectron mode, while ESI-MS was performed in negative ionization mode. ESI-MS analysis was followed by ESI-MS/MS analysis. Using this analytical approach, we managed to obtain two possible fragmentation pathways of OSP from V. cholerae O139. Mutual sign of these two pathways is shortening the length of the oligosaccharide by neutral loss of monosaccharide residues. Additionally, liquid chromatography-MS analysis was performed to separate depicted molecular forms of OSPc. Citation: European Journal of Mass Spectrometry PubDate: 2022-05-06T11:21:14Z DOI: 10.1177/14690667221099119
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Evren Caglar Eroglu, Umran Kucukgoz Gulec, Mehmet Ali Vardar, Semra Paydas Abstract: European Journal of Mass Spectrometry, Ahead of Print. The aim of this study is to identify urinary metabolomic profile of benign and malign ovarian tumors patients. Samples were analyzed using gas chromatography-mass spectrometry (GC-MS) and metabolomic tools to define biomarkers that cause differentiation between groups. 7 metabolites were found to be different in patients with ovarian cancer (OC) and benign tumors (BT). R2Y and Q2 values were found to be 0.670 and 0.459, respectively. L-tyrosine, glycine, stearic acid, turanose and L-threonine metabolites were defined as prominent biomarkers. The sensitivity of the model was calculated as 90.72% and the specificity as 82.09%. In the pathway analysis, glutathione metabolism, aminoacyl-tRNA biosynthesis, glycine serine and threonine metabolic pathway, primary bile acid biosynthesis pathways were found to be important. According to the t-test, 29 metabolites were found to be significant in urine samples of OC patients and healthy controls (HC). R2Y and Q2 values were found to be 0.8170 and 0.749, respectively. These results showed that the model has high compatibility and predictive power. Benzoic acid, L-threonine, L-pyroglutamic acid, creatinine and 3,4-dihydroxyphenylacetic acid metabolites were determined as prominent biomarkers. The sensitivity of the model was calculated as 93.81% and the specificity as 98.59%. Glycine serine and threonine metabolic pathway, glutathione metabolism and aminoacyl-tRNA biosynthesis pathways were determined important in OC patients and HC. The R2Y, Q2, sensitivity and specificity values in the urine samples of BT patients and HC were found to be 0.869, 0.794, 91.75, 97.01% and 97.18%, respectively. L-threonine, L-pyroglutamic acid, benzoic acid, creatinine and pentadecanol metabolites were determined as prominent biomarkers. Valine, leucine and isoleucine biosynthesis and aminoacyl-tRNA biosynthesis were significant. In this study, thanks to the untargeted metabolomic approach and chemometric methods, every group was differentiated from the others and prominent biomarkers were determined. Citation: European Journal of Mass Spectrometry PubDate: 2022-05-03T03:55:32Z DOI: 10.1177/14690667221098520
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Özge Özer, Emirhan Nemutlu, Tuba Reçber, Cemil Can Eylem, Burak Yasin Aktas, Sedef Kır, Ayse Kars, Sercan Aksoy Abstract: European Journal of Mass Spectrometry, Ahead of Print. Introduction: Breast cancer is the most common cancer in women and is the second most common cause of cancer related mortality. Metabolomics, the identification of small metabolites, is a technique for determining the amount of these metabolites. Objectives: This study aimed to identify markers for the early diagnosis of brain metastasis by metabolomic methods in breast cancer patients. Methods: A total of 88 breast cancer patients with distant metastases were included in the study. The patients were divided into two groups according to their metastasis status: patients with brain metastases and distant metastases without any brain metastases. Liquid chromatography quadrupole time-of-flight mass spectrometry (LC-qTOF-MS) and gas chromatography-mass spectrometry (GC-MS) analysis methods were used for metabolomic analyses. Results: 33 of them, 88 patients had brain metastasis, and 55 patients had distant metastases without brain metastasis. A total of 72 and 35 metabolites were identified by the GC-MS and LC-qTOF-MS analysis, respectively. 47 of them were found to be significantly different in patients with brain metastasis. The pathway analysis, performed with significantly altered metabolites, showed that aminoacyl tRNA biosynthesis, valine, leucine and isoleucine biosynthesis, alanine, aspartate, and glutamate metabolism, arginine biosynthesis, glycine, serine, and threonine metabolism pathways significantly altered in patients with brain metastasis. Predictive accuracies for have identifying the brain metastasis were performed with receiver operating characteristic (ROC) analysis, and the model with fifteen metabolites has 96.9% accuracy. Conclusions: While these results should be supported by prospective studies, these data are promising for early detection of brain metastasis with markers in liquid biopsy samples. Citation: European Journal of Mass Spectrometry PubDate: 2022-04-15T06:04:08Z DOI: 10.1177/14690667221093871
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:AN Konenkov, NV Konenkov, AA Sysoev Abstract: European Journal of Mass Spectrometry, Ahead of Print. The results of modeling AC and DC dipole excitation of ion oscillations in a quadrupole mass filter are presented. The simulation is done by numerical integration of the ion motion equations, ions’ initial coordinates and velocities are distributed normally. For AC dipole excitation the instability bands on the (a, q) stability diagram follow along the isolines [math] and [math], creating regular dips on the transmission contour. We show that AC excitation at frequency Ω/2 makes it possible to control the resolution of the mass filter by either changing the AC amplitude or phase. Instability bands can be used for mass selective excitation in a linear ion trap. Options for the joint use of DC and AC dipole excitation to form the mass peak shape are considered. Citation: European Journal of Mass Spectrometry PubDate: 2022-03-31T05:15:23Z DOI: 10.1177/14690667221087515
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Miroslav Hruska, Dusan Holub First page: 217 Abstract: European Journal of Mass Spectrometry, Ahead of Print. Detection of peptides lies at the core of bottom-up proteomics analyses. We examined a Bayesian approach to peptide detection, integrating match-based models (fragments, retention time, isotopic distribution, and precursor mass) and peptide prior probability models under a unified probabilistic framework. To assess the relevance of these models and their various combinations, we employed a complete- and a tail-complete search of a low-precursor-mass synthetic peptide library based on oncogenic KRAS peptides. The fragment match was by far the most informative match-based model, while the retention time match was the only remaining such model with an appreciable impact––increasing correct detections by around 8 %. A peptide prior probability model built from a reference proteome greatly improved the detection over a uniform prior, essentially transforming de novo sequencing into a reference-guided search. The knowledge of a correct sequence tag in advance to peptide-spectrum matching had only a moderate impact on peptide detection unless the tag was long and of high certainty. The approach also derived more precise error rates on the analyzed combinatorial peptide library than those estimated using PeptideProphet and Percolator, showing its potential applicability for the detection of homologous peptides. Although the approach requires further computational developments for routine data analysis, it illustrates the value of peptide prior probabilities and presents a Bayesian approach for their incorporation into peptide detection. Citation: European Journal of Mass Spectrometry PubDate: 2022-01-06T01:29:05Z DOI: 10.1177/14690667211066725
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Sean Sebastian Hughes, Marcus M. K. Hughes, Rasmus Voersaa Jonsbo, Carsten Uhd Nielsen, Frants Roager Lauritsen, Bala Krishna Prabhala First page: 266 Abstract: European Journal of Mass Spectrometry, Ahead of Print. Beer is a complex mix of more than 7700 compounds, around 800 of which are volatile. While GC-MS has been actively employed in the analysis of the volatome of beer, this method is challenged by the complex nature of the sample. Herein, we explored the possible of using membrane-inlet mass spectrometry (MIMS) coupled to KNIME to characterize local Danish beers. KNIME stands for Konstanz Information Miner and is a free open-source data processing software which comes with several prebuilt nodes, that, when organized, result in data processing workflows allowing swift analysis of data with outputs that can be visualized in the desired format. KNIME has been shown to be promising in automation of large datasets and requires very little computing power. In fact, most of the computations can be carried out on a regular PC. Herein, we have utilized a KNIME workflow for data visualization of MIMS data to understand the global volatome of beers. Feature identification was not possible as of now but with a combination of MIMS and a KNIME workflow, we were able to distinguish beers from different micro-breweries located in Denmark, laying the foundation for the use of MIMS in future analysis of the beer volatome. Citation: European Journal of Mass Spectrometry PubDate: 2022-01-06T12:10:12Z DOI: 10.1177/14690667211073317
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Evren C. Eroglu, Sule Tunug, Omer Faruk Geckil,
Umran Kucukgoz Gulec, Mehmet Ali Vardar, Semra Paydas First page: 235 Abstract: European Journal of Mass Spectrometry, Ahead of Print. This study aims to determine ovarian cancer (OC) patients with platinum resistance for alternative treatment protocols by using metabolomic methodologies. Urine and serum samples of platinum-resistant and platinum-sensitive OC were analyzed using GC-MS. After data processing of GC-MS raw data, multivariate analyses were performed to interpret complex data for biologically meaningful information and to identify the biomarkers that cause differences between two groups. The biomarkers were verified after univariate, multivariate, and ROC analysis. Finally, metabolomic pathways related to group separations were specified. The results of biomarker analysis showed that 3,4-dihydroxyphenylacetic acid, 4-hydroxybutyric acid, L-threonine, D- mannose, and sorbitol metabolites were potential biomarkers in urine samples. In serum samples, L-arginine, linoleic acid, L-glutamine, and hypoxanthine were identified as important biomarkers. R2Y, Q2, AUC, sensitivity and specificity values of platinum-resistant and sensitive OC patients’ urine and serum samples were 0.85, 0.545, 0.844, 91.30%, 81.08 and 0.570, 0.206, 0.743, 77.78%, 74.28%, respectively. In metabolic pathway analysis of urine samples, tyrosine metabolism and fructose and mannose metabolism were found to be statistically significant (p Citation: European Journal of Mass Spectrometry PubDate: 2021-11-22T11:10:01Z DOI: 10.1177/14690667211057996
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Vyshali Veerareddy, Sireesha Dodda, Kiran Gangarapu First page: 249 Abstract: European Journal of Mass Spectrometry, Ahead of Print. A simple, selective and rapid ultra performance liquid chromatography-tandem mass spectrometry method was developed and validated for the simultaneous estimation of dolutegravir, lamivudine and tenofovir in bulk and tablet dosage form. Chromatographic separation was attained on Acquity Ethylene Bridged Hybrid (BEH) C18 column (50 × 2.1 mm, 3.5 µm), using a mixture of acetonitrile and 0.1% formic acid in water (60:40, v/v) as a mobile phase at a flow rate of 0.12 mL/min. The total run time of analysis was 3.5 min. The analytes were detected using tandem mass spectrometry, operating in positive ionization and multiple reaction monitoring modes. The method's linearity was determined to be in the range of 10–150 ng/mL with r2> 0.99. The proposed method was validated as per the International Council for Harmonization (ICH) guidelines, and the results were found well within the acceptance limits. The method was successfully applied for the simultaneous quantification of all the three analytes in the combined tablet dosage form. Citation: European Journal of Mass Spectrometry PubDate: 2021-12-01T03:03:29Z DOI: 10.1177/14690667211058564
Please help us test our new pre-print finding feature by giving the pre-print link a rating. A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors:Volker Iwan, Jürgen Grotemeyer First page: 256 Abstract: European Journal of Mass Spectrometry, Ahead of Print. Lewis blood group antigens are a prominent example of isomeric oligosaccharides with biological activity. Understanding the fragmentation mechanism in the gas phase is essential for their identification and assignment by mass spectrometric methods such as ESI-MS. In this work, the [M + H]+ species of Lewis A trisaccharide and Lewis A trisaccharide methyl glycoside were studied by ESI-MS with FT-ICR as mass analyzer with respect to their fragmentation mechanism. The comparison between the underivatized and the methylated species has shown that the reducing end plays a key role in this mechanism. The results of this study question the existence of Z-type fragment ions after activation of the protonated species. The main product of the fragmentation are Y-type fragment ions and a combination of Y-type fragmentation and the loss of water at the reducing end instead of Z-type fragmentation. C-type fragment ions could not be detected. MS3 measurements also reveal that each fragment ion only occurs with the participation of a mobile proton and the possibility of glycosidic bond cleavage after fragmentation has already occurred at the reducing end as B2 fragment ion. Citation: European Journal of Mass Spectrometry PubDate: 2021-12-24T11:16:54Z DOI: 10.1177/14690667211069033
Hybrid journal (It can contain Open Access articles)
[1174 journals]
