AIMC Topic: Mass Spectrometry

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Profiling of contemporary beer styles using liquid chromatography quadrupole time-of-flight mass spectrometry, multivariate analysis, and machine learning techniques.

Analytica chimica acta
Although all beer is brewed using the same four classes of ingredients, contemporary beer styles show wide variation in flavor and color, suggesting differences in their chemical profiles. A selection of 32 beers covering five styles (India pale ale,...

Automated biomarker candidate discovery in imaging mass spectrometry data through spatially localized Shapley additive explanations.

Analytica chimica acta
The search for molecular species that are differentially expressed between biological states is an important step towards discovering promising biomarker candidates. In imaging mass spectrometry (IMS), performing this search manually is often impract...

Machine Learning-Based Classification of Lignocellulosic Biomass from Pyrolysis-Molecular Beam Mass Spectrometry Data.

International journal of molecular sciences
High-throughput analysis of biomass is necessary to ensure consistent and uniform feedstocks for agricultural and bioenergy applications and is needed to inform genomics and systems biology models. Pyrolysis followed by mass spectrometry such as mole...

Graph of graphs analysis for multiplexed data with application to imaging mass cytometry.

PLoS computational biology
Imaging Mass Cytometry (IMC) combines laser ablation and mass spectrometry to quantitate metal-conjugated primary antibodies incubated in intact tumor tissue slides. This strategy allows spatially-resolved multiplexing of dozens of simultaneous prote...

Interpretable machine learning model to detect chemically adulterated urine samples analyzed by high resolution mass spectrometry.

Clinical chemistry and laboratory medicine
OBJECTIVES: Urine sample manipulation including substitution, dilution, and chemical adulteration is a continuing challenge for workplace drug testing, abstinence control, and doping control laboratories. The simultaneous detection of sample manipula...

Assessment of an Exhaled Breath Test Using High-Pressure Photon Ionization Time-of-Flight Mass Spectrometry to Detect Lung Cancer.

JAMA network open
IMPORTANCE: Exhaled breath is an attractive option for cancer detection. A sensitive and reliable breath test has the potential to greatly facilitate diagnoses and therapeutic monitoring of lung cancer.

Cognitive analysis of metabolomics data for systems biology.

Nature protocols
Cognitive computing is revolutionizing the way big data are processed and integrated, with artificial intelligence (AI) natural language processing (NLP) platforms helping researchers to efficiently search and digest the vast scientific literature. M...

Phytochemical, antibacterial, antioxidant and cytoxicity investigation of .

Zeitschrift fur Naturforschung. C, Journal of biosciences
The phytochemical investigation of led to the isolation of 18 known compounds of which were four flavones, three anthraquinones, one phenyl propanoic derivative, five triterpenoids, four steroids and a mixture of glucose. Luteolin () and soranjidiol...

A Customizable Analysis Flow in Integrative Multi-Omics.

Biomolecules
The number of researchers using multi-omics is growing. Though still expensive, every year it is cheaper to perform multi-omic studies, often exponentially so. In addition to its increasing accessibility, multi-omics reveals a view of systems biology...

Machine learning guided prediction of liquid chromatography-mass spectrometry ionization efficiency for genotoxic impurities in pharmaceutical products.

Journal of pharmaceutical and biomedical analysis
The limitation and control of genotoxic impurities (GTIs) has continued to receive attention from pharmaceutical companies and authorities for several decades. Because GTIs have the ability to damage deoxyribonucleic acid (DNA) and the potential to c...