[HTML][HTML] From untargeted chemical profiling to peak tables–A fully automated AI driven approach to untargeted GC-MS

G Baccolo, B Quintanilla-Casas, S Vichi… - TrAC Trends in …, 2021 - Elsevier
Gas chromatography–mass spectrometry (GC-MS) is an important tool in contemporary
untargeted chemical analysis, where the batch analysis of sample series and subsequent …

Multi-way analysis coupled with near-infrared spectroscopy in food industry: Models and applications

H Yu, L Guo, M Kharbach, W Han - Foods, 2021 - mdpi.com
Near-infrared spectroscopy (NIRS) is a fast and powerful analytical tool in the food industry.
As an advanced chemometrics tool, multi-way analysis shows great potential for solving a …

Carbon quantum dots as fluorescence nanochemosensors for selective detection of amino acids

N Tuccitto, L Fichera, R Ruffino, V Cantaro… - ACS Applied Nano …, 2021 - ACS Publications
Fluorescent carbon quantum dots (CDs) are synthesized and employed as fluorescent
nanochemosensors for selective detection of amino acids. A detailed investigation of …

Taste: temporal and static tensor factorization for phenoty** electronic health records

A Afshar, I Perros, H Park, C Defilippi, X Yan… - Proceedings of the …, 2020 - dl.acm.org
Phenoty** electronic health records (EHR) focuses on defining meaningful patient groups
(eg, heart failure group and diabetes group) and identifying the temporal evolution of …

LogPar: Logistic PARAFAC2 factorization for temporal binary data with missing values

K Yin, A Afshar, JC Ho, WK Cheung, C Zhang… - Proceedings of the 26th …, 2020 - dl.acm.org
Binary data with one-class missing values are ubiquitous in real-world applications. They
can be represented by irregular tensors with varying sizes in one dimension, where value …

Shift‐invariant tri‐linearity—A new model for resolving untargeted gas chromatography coupled mass spectrometry data

PA Schneide, R Bro, NB Gallagher - Journal of Chemometrics, 2023 - Wiley Online Library
Multi‐way data analysis is popular in chemometrics for the decomposition of, for example,
spectroscopic or chromatographic higher‐order tensor datasets. Parallel factor analysis …

An AO-ADMM approach to constraining PARAFAC2 on all modes

M Roald, C Schenker, VD Calhoun, T Adali, R Bro… - SIAM Journal on …, 2022 - SIAM
Analyzing multiway measurements with variations across one mode of the dataset is a
challenge in various fields including data mining, neuroscience, and chemometrics. For …

[HTML][HTML] Obtaining clean and informative mass spectra from complex chromatographic and high-resolution all-ions-fragmentation data by nonnegative parallel factor …

OM Kronik, X Liang, NJ Nielsen, JH Christensen… - … of Chromatography A, 2022 - Elsevier
A major challenge in processing of complex data obtained from chromatography
hyphenated to mass spectrometry is to resolve chromatographically co-eluting compounds …

Unsupervised EHR‐based phenoty** via matrix and tensor decompositions

F Becker, AK Smilde, E Acar - Wiley Interdisciplinary Reviews …, 2023 - Wiley Online Library
Computational phenoty** allows for unsupervised discovery of subgroups of patients as
well as corresponding co‐occurring medical conditions from electronic health records …

PARAFAC2× N: coupled decomposition of multi-modal data with drift in N modes

MDS Armstrong, JL Hinrich, AP de la Mata… - Analytica Chimica …, 2023 - Elsevier
Abstract Analysis of GC× GC-TOFMS data for large numbers of poorly-resolved peaks, and
for large numbers of samples remains an enduring problem that hinders the widespread …