Present and Future of Surface-Enhanced Raman Scattering

ACS Nano, Год журнала: 2019, Номер 14(1), С. 28 - 117

Опубликована: Сен. 3, 2019

The discovery of the enhancement Raman scattering by molecules adsorbed on nanostructured metal surfaces is a landmark in history spectroscopic and analytical techniques. Significant experimental theoretical effort has been directed toward understanding surface-enhanced (SERS) effect demonstrating its potential various types ultrasensitive sensing applications wide variety fields. In 45 years since discovery, SERS blossomed into rich area research technology, but additional efforts are still needed before it can be routinely used analytically commercial products. this Review, prominent authors from around world joined together to summarize state art using predict what expected near future terms research, applications, technological development. This Review dedicated pioneer our coauthor, late Prof. Richard Van Duyne, whom we lost during preparation article.

Язык: Английский

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On Splitting Training and Validation Set: A Comparative Study of Cross-Validation, Bootstrap and Systematic Sampling for Estimating the Generalization Performance of Supervised Learning

Journal of Analysis and Testing, Год журнала: 2018, Номер 2(3), С. 249 - 262

Опубликована: Июль 1, 2018

Model validation is the most important part of building a supervised model. For model with good generalization performance one must have sensible data splitting strategy, and this crucial for validation. In study, we conducted comparative study on various reported methods. The MixSim was employed to generate nine simulated datasets different probabilities mis-classification variable sample sizes. Then partial least squares discriminant analysis support vector machines classification were applied these datasets. Data methods tested included variants cross-validation, bootstrapping, bootstrapped Latin partition, Kennard-Stone algorithm (K-S) set partitioning based joint X-Y distances (SPXY). These split into training sets. estimated performances from sets then compared ones obtained blind test which generated same distribution but unseen by training/validation procedure used in construction. results showed that size deciding factor qualities set. We found there significant gap between all small Such disparity decreased when more samples available training/validation, because models moving towards approximations central limit theory used. also having too many or few had negative effect performance, suggesting it necessary balance sizes reliable estimation performance. systematic sampling method such as K-S SPXY generally very poor likely due fact they are designed take representative first thus left rather poorly estimation.

Язык: Английский

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Partial least squares-discriminant analysis (PLS-DA) for classification of high-dimensional (HD) data: a review of contemporary practice strategies and knowledge gaps

The Analyst, Год журнала: 2018, Номер 143(15), С. 3526 - 3539

Опубликована: Янв. 1, 2018

This review highlights and discusses critically various knowledge gaps in classification modelling using PLS-DA for high dimensional data.

Язык: Английский

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Deep learning and artificial intelligence methods for Raman and surface-enhanced Raman scattering

TrAC Trends in Analytical Chemistry, Год журнала: 2020, Номер 124, С. 115796 - 115796

Опубликована: Янв. 7, 2020

Язык: Английский

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Gut Microbiota Profiling: Metabolomics Based Approach to Unravel Compounds Affecting Human Health

Frontiers in Microbiology, Год журнала: 2016, Номер 7

Опубликована: Июль 26, 2016

The gut microbiota is composed of a huge number different bacteria, which produce large amount compounds playing key role in microbe selection and the construction metabolic signaling network. microbial activity affected by environmental stimuli leading to generation wide compounds, influence host metabolome human health. Indeed, profiles related can offer deep insights on impact lifestyle dietary factors chronic acute diseases. Metagenomics, metaproteomics metabolomics are some meta-omics approaches study modulation microbiota. Metabolomic research applied biofluids allows to: define profile; identify quantify classes interest; characterize small molecules produced intestinal microbes; biochemical pathways metabolites. Mass spectrometry nuclear magnetic resonance spectroscopy principal technologies terms coverage, sensitivity quantification. Moreover, use biostatistics mathematical coupled with play extraction biologically meaningful information from datasets. studies microbiota-related have increased, focusing novel biomarkers, could lead development mechanistic hypotheses potentially applicable nutritional personalized therapies.

Язык: Английский

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High‐Throughput Metabolomics by 1D NMR

Angewandte Chemie International Edition, Год журнала: 2018, Номер 58(4), С. 968 - 994

Опубликована: Июль 12, 2018

Metabolomics deals with the whole ensemble of metabolites (the metabolome). As one -omic sciences, it relates to biology, physiology, pathology and medicine; but are chemical entities, small organic molecules or inorganic ions. Therefore, their proper identification quantitation in complex biological matrices requires a solid ground. With respect for example, DNA, much more prone oxidation enzymatic degradation: we can reconstruct large parts mammoth's genome from specimen, unable do same its metabolome, which was probably largely degraded few hours after animal's death. Thus, need standard operating procedures, good skills sample preparation storage subsequent analysis, accurate analytical broad knowledge chemometrics advanced statistical tools, at least two metabolomic techniques, MS NMR. All these traditionally cultivated by chemists. Here focus on metabolomics standpoint restrict ourselves From point view, NMR has pros cons does provide peculiar holistic perspective that may speak future adoption as population-wide health screening technique.

Язык: Английский

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Alternative data mining/machine learning methods for the analytical evaluation of food quality and authenticity – A review

Food Research International, Год журнала: 2019, Номер 122, С. 25 - 39

Опубликована: Март 28, 2019

Язык: Английский

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Chemometric methods in data processing of mass spectrometry-based metabolomics: A review

Analytica Chimica Acta, Год журнала: 2016, Номер 914, С. 17 - 34

Опубликована: Фев. 17, 2016

Язык: Английский

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libPLS: An integrated library for partial least squares regression and linear discriminant analysis

Chemometrics and Intelligent Laboratory Systems, Год журнала: 2018, Номер 176, С. 34 - 43

Опубликована: Март 10, 2018

Язык: Английский

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Nitrogen supply influences photosynthesis establishment along the sugarcane leaf

Scientific Reports, Год журнала: 2018, Номер 8(1)

Опубликована: Янв. 29, 2018

Nitrogen (N) is a major component of the photosynthetic apparatus and widely used as fertilizer in crops. However, to best our knowledge, dynamic photosynthesis establishment due differential N supply bioenergy crop sugarcane has not been reported date. To address this question, we evaluated physiological metabolic alterations along leaf two contrasting genotypes, responsive (R) nonresponsive (NR), grown under high- low-N conditions. We found that responsiveness genotype determined degree senescence, carboxylation process mediated by phosphoenolpyruvate carboxylase (PEPcase) accumulation soluble sugars. The metabolite profiles indicated NR had higher respiration rate youngest tissues after exposure high N. observed elevated levels metabolites related almost all segments from R high-N conditions, suggesting ability respond influenced photosynthesis. Therefore, influence on other pathways dependent region.

Язык: Английский

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