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Mass spectrometry is a fundamental tool for modern proteomics. The increasing availability of mass spectrometry data paired with the increasing sensitivity and fidelity of the instruments necessitates new and more potent analytical methods. To that end, we have created and present XFlow, a feature detection algorithm for extracting ion chromatograms from MS1 LC-MS data. XFlow is a parameter-free procedurally agnostic feature detection algorithm that utilizes the latent properties of ion chromatograms to resolve them from the surrounding noise present in MS1 data. XFlow is designed to function on either profile or centroided data across different resolutions and instruments. This broad applicability lends XFlow strong utility as a one-size-fits-all method for MS1 analysis or target acquisition for MS2. XFlow is written in Java and packaged with JS-MS, an open-source mass spectrometry analysis toolkit.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7580946 | PMC |
http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0227659 | PLOS |
Phytochem Anal
March 2025
Department of Natural Medicine, School of Pharmacy, Fudan University, Shanghai, China.
Introduction: Myricariae Ramulus (MR) is a traditional anti-inflammatory Tibetan medicine derived from the branches and leafy twigs of various Myricaria plants, such as Myricaria wardii Marquand.
Objective: This study performed spectrum-effect analyses on 15 batches of MR, sourced from various origins and medicinal parts, to identify quality markers associated with its anti-inflammatory effects.
Materials And Methods: The anti-inflammatory effects of different extracts and fractions from M.
ACS Omega
February 2025
University of Bergamo, Via Moroni 255, Bergamo 24127, Italy.
Achieving fast analytical results on-site with the highest possible accuracy in forensic analyses is crucial for investigations. While portable sensors are essential for crime scene analysis, they often face limitations in sensitivity and specificity, especially due to environmental factors. Data fusion (DF) techniques can enhance accuracy and reliability by combining information from multiple sensors.
View Article and Find Full Text PDFJ Chromatogr A
April 2025
Department of Engineering and Chemical Sciences, Karlstad University, Karlstad SE-651 88, Sweden. Electronic address:
This study presents an improved workflow to support the development of machine learning models to predict oligonucleotide retention times, peak widths and thus peak resolutions, from larger datasets where manual processing is not feasible. We explored diverse oligonucleotide forms, ranging from native to fully phosphorothioated, using three different gradient slopes. Both native and phosphorothioated oligonucleotides were separated, using a chromatographic C18 system with tributylaminium ion as the ion-pair reagent in the eluent, resulting in retention time data for approximately 900 sequences per gradient.
View Article and Find Full Text PDFJ Pharm Biomed Anal
July 2025
Department of Pharmacy, Shanghai TCM-Integrated Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai 200082, China. Electronic address:
Herbal pairs are combinations of two relatively fixed herbs that are frequently used in clinical practice to achieve specific therapeutic effect. Epimedium and Astragalus are frequently used together in clinical settings. However, there is a lack of an in-depth understanding of the active components of these herbs in vivo.
View Article and Find Full Text PDFJ Chromatogr A
April 2025
College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, China.
Ultrahigh-performance liquid chromatography combined with high-resolution mass spectrometry has been extensively used for compound identification in an untargeted manner. However, current methods still cannot accurately screen and identify compounds in the presence of in-source fragment ions. Here, we proposed an in-source fragment ion-based strategy to precisely recognize compounds.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!