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List of works by Roy Goodacre

1H NMR, GC-EI-TOFMS, and data set correlation for fruit metabolomics: application to spatial metabolite analysis in melon

scientific article

A DRASTIC (Diffuse Reflectance Absorbance Spectroscopy Taking in Chemometrics) approach for the rapid analysis of microbial fermentation products: Quantification of aristeromycin and neplanocin A in Streptomyces citricolor broths

A Novel Adaptation Mechanism Underpinning Algal Colonization of a Nuclear Fuel Storage Pond.

scientific article

A comparative investigation of modern feature selection and classification approaches for the analysis of mass spectrometry data.

scientific article

A comparison of different chemometrics approaches for the robust classification of electronic nose data.

scientific article

A genetic algorithm-Bayesian network approach for the analysis of metabolomics and spectroscopic data: application to the rapid identification of Bacillus spores and classification of Bacillus species

scientific article

A laser desorption ionisation mass spectrometry approach for high throughput metabolomics

A metabolome pipeline: from concept to data to knowledge

article by Marie Brown et al published March 2005 in Metabolomics

A metabolomics investigation into the effects of HIV protease inhibitors on HPV16 E6 expressing cervical carcinoma cells

scientific article published on 10 January 2014

A novel untargeted metabolomics correlation-based network analysis incorporating human metabolic reconstructions

scientific article

A proposed framework for the description of plant metabolomics experiments and their results

article

A systematic analysis of TCA Escherichia coli mutants reveals suitable genetic backgrounds for enhanced hydrogen and ethanol production using glycerol as main carbon source.

scientific article published on 9 June 2015

A tutorial review: Metabolomics and partial least squares-discriminant analysis--a marriage of convenience or a shotgun wedding

scientific article published on 11 February 2015

ATR (ataxia telangiectasia mutated- and Rad3-related kinase) is activated by mild hypothermia in mammalian cells and subsequently activates p53.

scientific article published in April 2011

Absolute Quantification of Uric Acid in Human Urine Using Surface Enhanced Raman Scattering with the Standard Addition Method

scientific article published on February 2017

Acclimation of metabolism to light in Arabidopsis thaliana: the glucose 6-phosphate/phosphate translocator GPT2 directs metabolic acclimation

scientific article published on 25 January 2015

Achieving optimal SERS through enhanced experimental design

scientific article

An automated Design-Build-Test-Learn pipeline for enhanced microbial production of fine chemicals

scientific article published on 08 June 2018

An improved fluorescent amplified fragment length polymorphism method for typing Mycobacterium tuberculosis

scientific article published in January 2006

An introduction to liquid chromatography-mass spectrometry instrumentation applied in plant metabolomic analyses

scientific article published on January 2010

Analytical SERS: general discussion.

scientific article published on 22 November 2017

Application of HPLC–PDA–MS metabolite profiling to investigate the effect of growth temperature and day length on blackcurrant fruit

scientific article published on 08 January 2019

Application of high-throughput Fourier-transform infrared spectroscopy in toxicology studies: contribution to a study on the development of an animal model for idiosyncratic toxicity

scientific article published in February 2004

Application of surface enhanced Raman scattering to the solution based detection of a popular legal high, 5,6-methylenedioxy-2-aminoindane (MDAI)

scientific article published on 01 July 2015

Applying Metabolic Fingerprinting to Ecology: The Use of Fourier-Transform Infrared Spectroscopy for the Rapid Screening of Plant Responses to N Deposition

article

Aseptic Raman spectroscopy can detect changes associated with the culture of human dental pulp stromal cells in osteoinductive culture ⬇️

scientific article

Assessment of adaptive focused acoustics versus manual vortex/freeze-thaw for intracellular metabolite extraction from Streptomyces lividans producing recombinant proteins using GC-MS and multi-block principal component analysis

article

Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets

scientific article

Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets

scientific article published in 2011

Biochemical Analyses of Sorghum Varieties Reveal Differential Responses to Drought

scientific article

Biofluids and other techniques: general discussion.

scientific article

Biomarkers of dietary energy restriction in women at increased risk of breast cancer.

scientific article

COordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access

scientific article

Characterisation and identification of bacteria using SERS.

scientific article published on 26 March 2008

Characterisation of intact microorganisms using electrospray ionisation mass spectrometry

scholarly article by Roy Goodacre published in July 1999

Characterization of microorganisms using UV resonance Raman spectroscopy and chemometrics

scientific article published on 01 February 2004

Chemical and bioanalytical applications of surface enhanced Raman scattering spectroscopy

scientific article published on 31 March 2008

Chemometric discrimination of unfractionated plant extracts analyzed by electrospray mass spectrometry.

scientific article

Chicken, beams, and Campylobacter: rapid differentiation of foodborne bacteria via vibrational spectroscopy and MALDI-mass spectrometry

scientific article published on 2 November 2015

Classification of Bacillus and Brevibacillus species using rapid analysis of lipids by mass spectrometry

scientific article (publication date: November 2016)

Classification of pyrolysis mass spectra by fuzzy multivariate rule induction-comparison with regression, K-nearest neighbour, neural and decision-tree methods

Clinical Spectroscopy: general discussion.

scientific article

Clinical applications of infrared and Raman spectroscopy: state of play and future challenges

scientific article published on 5 March 2018

Combining Raman and FT-IR spectroscopy with quantitative isotopic labeling for differentiation of E. coli cells at community and single cell levels

scientific article published on 8 April 2015

Combining metabolic fingerprinting and footprinting to understand the phenotypic response of HPV16 E6 expressing cervical carcinoma cells exposed to the HIV anti-viral drug lopinavir

scientific article published on 14 April 2010

Commentary on "Rapid identification of Streptococcus and Enterococcus species using diffuse reflectance-absorbance Fourier transform infrared spectroscopy and artificial neural networks".

scientific article published on 26 January 2017

Comparative Metabolomics and Molecular Phylogenetics of Melon (Cucumis melo, Cucurbitaceae) Biodiversity

scientific article published on 24 March 2020

Comparing root exudate collection techniques: An improved hybrid method

scientific article

Comparison of diffuse-reflectance absorbance and attenuated total reflectance FT-IR for the discrimination of bacteria

scientific article published on 04 October 2004

Comparison of five xylan synthesis mutants reveals new insight into the mechanisms of xylan synthesis

scientific article published on 17 October 2007

Comparison of liver and plasma metabolic profiles in piglets of different ages as animal models for paediatric population

scientific article published on 28 August 2020

Compositional equivalence of grain from multi-trait drought-tolerant maize hybrids to a conventional comparator: univariate and multivariate assessments.

scientific article published on 18 September 2014

Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy

scientific article

Correction: Clinical applications of infrared and Raman spectroscopy: state of play and future challenges

scientific article published on 29 March 2018

Corrigendum to "Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery" [Drug Discov. Today 19 (2014), 171-182.

scientific article published on 31 March 2014

Current Practices in LC-MS Untargeted Metabolomics: A Scoping Review on the Use of Pooled Quality Control Samples

scientific article published in 2023

DRASTIC(Diffuse Reflectance Absorbance Spectroscopy Taking In Chemometrics). A novel, rapid, hyperspectral, FT-IR-based approach to screening for biocatalytic activity and metabolite overproduction

Data standards can boost metabolomics research, and if there is a will, there is a way

scientific article

Degeneration of solventogenic Clostridium strains monitored by Fourier transform infrared spectroscopy of bacterial cells ⬇️

scientific article published on November 1, 2001

Detection and quantification of bacterial spoilage in milk and pork meat using MALDI-TOF-MS and multivariate analysis.

scientific article

Detection and quantification of exhaled volatile organic compounds in mechanically ventilated patients - comparison of two sampling methods

scientific article published on 26 October 2020

Detection and quantification of the opioid tramadol in urine using surface enhanced Raman scattering.

scientific article

Detection of Protein Glycosylation Using Tip-Enhanced Raman Scattering

scientific article published on 25 January 2016

Detection of early stage changes associated with adipogenesis using Raman spectroscopy under aseptic conditions ⬇️

scientific article published on 6 October 2015

Detection of glycosylation and iron-binding protein modifications using Raman spectroscopy

scientific article published on 8 February 2017

Development and Performance of a Gas Chromatography−Time-of-Flight Mass Spectrometry Analysis for Large-Scale Nontargeted Metabolomic Studies of Human Serum

article

Differentiation of Micromonospora isolates from a coastal sediment in Wales on the basis of Fourier transform infrared spectroscopy, 16S rRNA sequence analysis, and the amplified fragment length polymorphism technique

scientific article published on November 2004

Differentiation of brewing yeast strains by pyrolysis mass spectrometry and Fourier transform infrared spectroscopy

scientific article published on 01 July 1998

Diffuse reflectance absorbance spectroscopy taking in chemometrics (DRASTIC). A hyperspectral FT-IR-based approach to rapid screening for metabolite overproduction

Direct infusion electrospray ionization mass spectra of crude cell extracts for microbial characterizations: influence of solvent conditions on the detection of proteins

scientific article published in January 2006

Discrimination between methicillin-resistant and methicillin-susceptible Staphylococcus aureus using pyrolysis mass spectrometry and artificial neural networks.

scientific article published in January 1998

Discrimination of Aerobic Endospore-forming Bacteria via Electrospray-Ionization Mass Spectrometry of Whole Cell Suspensions

scientific article published on 01 September 2001

Discrimination of bacteria using pyrolysis-gas chromatography-differential mobility spectrometry (Py-GC-DMS) and chemometrics

scientific article published on 16 December 2008

Discrimination of bacteria using surface-enhanced Raman spectroscopy

scientific article

Discrimination of bacteria using whole organism fingerprinting: the utility of modern physicochemical techniques for bacterial typing

scientific article published on 09 December 2020

Dual metabolomics: A novel approach to understanding plant–pathogen interactions

article

Dupuytren's disease metabolite analyses reveals alterations following initial short-term fibroblast culturing

scientific article published on 6 July 2012

Dupuytren's: a systems biology disease

scientific article published on 12 September 2011

Effective quenching processes for physiologically valid metabolite profiling of suspension cultured Mammalian cells

scientific article

Electrochemical modulation of SERS at the liquid/liquid interface

scientific article published on 24 March 2014

Electronic cigarette exposure triggers neutrophil inflammatory responses.

scientific article published on 17 May 2016

Enhancing surface enhanced Raman scattering (SERS) detection of propranolol with multiobjective evolutionary optimization.

scientific article published on 7 September 2012

Erratum to: COordination of Standards in MetabOlomicS (COSMOS): facilitating integrated metabolomics data access

scholarly article published in Metabolomics

Ethnic differences in male reproductive hormones and relationships with adiposity and insulin resistance in older men.

scientific article published on 3 February 2017

Evaluation of Sample Preparation Methods for Inter-Laboratory Metabolomics Investigation of Streptomyces lividans TK24

scientific article published on 22 September 2020

Evaluation of metabolomics profiles of grain from maize hybrids derived from near-isogenic GM positive and negative segregant inbreds demonstrates that observed differences cannot be attributed unequivocally to the GM trait

scientific article published on 15 March 2016

Evidence that multiple defects in lipid regulation occur before hyperglycemia during the prodrome of type-2 diabetes.

scientific article

Exhaled Volatile Organic Compounds of Infection: A Systematic Review

scientific article

Exhaled breath analysis: a review of 'breath-taking' methods for off-line analysis

scientific article

Explanatory Optimization of Protein Mass Spectrometry via Genetic Search

scientific article published on 01 December 2003

Explanatory multivariate analysis of ToF-SIMS spectra for the discrimination of bacterial isolates

scientific article published on 14 September 2009

Exploring the mode of action of dithranol therapy for psoriasis: a metabolomic analysis using HaCaT cells

scientific article published on July 2015

Extensive metabolic cross-talk in melon fruit revealed by spatial and developmental combinatorial metabolomics.

scientific article published on 28 January 2011

FUM2, a Cytosolic Fumarase, Is Essential for Acclimation to Low Temperature in Arabidopsis thaliana

scientific article published on 20 July 2016

Fingerprinting food: current technologies for the detection of food adulteration and contamination

scientific article

Flow-injection electrospray ionization mass spectrometry of crude cell extracts for high-throughput bacterial identification

scientific article

Fluorescent amplified fragment length polymorphism probabilistic database for identification of bacterial isolates from urinary tract infections

scientific article

Fourier Transform Ion Cyclotron Resonance mass spectrometry for plant metabolite profiling and metabolite identification

scientific article published in January 2012

Fourier transform infrared and Raman spectroscopies for the rapid detection, enumeration, and growth interaction of the bacteria Staphylococcus aureus and Lactococcus lactis ssp. cremoris in milk

scientific article published on 27 June 2011

Fourier transform infrared spectroscopy and multivariate analysis for the detection and quantification of different milk species.

scientific article

Fourier transform infrared spectroscopy as a metabolite fingerprinting tool for monitoring the phenotypic changes in complex bacterial communities capable of degrading phenol.

scientific article published on December 2010

Fractional Factorial Design of MALDI-TOF-MS Sample Preparations for the Optimized Detection of Phospholipids and Acylglycerols.

scientific article

From Multistep Enzyme Monitoring to Whole-Cell Biotransformations: Development of Real-Time Ultraviolet Resonance Raman Spectroscopy

scientific article published on 27 October 2017

Functional Exchangeability of Oxidase and Dehydrogenase Reactions in the Biosynthesis of Hydroxyphenylglycine, a Nonribosomal Peptide Building Block.

scientific article published on 9 March 2015

Functional genomics via metabolic footprinting: monitoring metabolite secretion by Escherichia coli tryptophan metabolism mutants using FT-IR and direct injection electrospray mass spectrometry

scientific article

Genetic algorithm optimization for pre-processing and variable selection of spectroscopic data

scientific article

Genetic algorithms as a method for variable selection in multiple linear regression and partial least squares regression, with applications to pyrolysis mass spectrometry

scholarly article by David I Broadhurst et al published August 1997 in Analytica Chimica Acta

Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites.

scientific article

Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic studies.

scientific article

Headspace volatile organic compounds from bacteria implicated in ventilator-associated pneumonia analysed by TD-GC/MS.

scientific article published on 26 September 2017

High-throughput metabolic screening of microalgae genetic variation in response to nutrient limitation

scientific article published on 13 November 2015

High-throughput phenotyping of uropathogenic E. coli isolates with Fourier transform infrared spectroscopy ⬇️

scientific article published on March 7, 2013

Highly sensitive detection of nitroaromatic explosives at discrete nanowire arrays

scientific article published in January 2013

Identification and discrimination of oral asaccharolytic Eubacterium spp. by pyrolysis mass spectrometry and artificial neural networks.

scientific article published on February 1996

Identification of novel genes in Arabidopsis involved in secondary cell wall formation using expression profiling and reverse genetics

scientific article published on 24 June 2005

Illuminating disease and enlightening biomedicine: Raman spectroscopy as a diagnostic tool

scientific article (publication date: 2013)

Imaging mass spectrometry using chemical inkjet printing reveals differential protein expression in human oral squamous cell carcinoma

scientific article

Impact of silver(I) on the metabolism of Shewanella oneidensis

scientific article published on 11 December 2009

Implementation of Fourier transform infrared spectroscopy for the rapid typing of uropathogenic Escherichia coli.

scientific article published on 8 January 2014

Improved Descriptors for the Quantitative Structure-Activity Relationship Modeling of Peptides and Proteins

scientific article published on 16 January 2018

Increased intracellular proteolysis reduces disease severity in an ER stress-associated dwarfism

scientific article published on 18 September 2017

Influence of missing values substitutes on multivariate analysis of metabolomics data

scientific article

Integrating multiple analytical platforms and chemometrics for comprehensive metabolic profiling: application to meat spoilage detection.

scientific article

Integration of metabolomics in heart disease and diabetes research: current achievements and future outlook

scientific article published on October 2011

Intelligent systems for the characterization and quantification of microbial systems from advanced analytical techniques

Inter-laboratory reproducibility of fast gas chromatography-electron impact-time of flight mass spectrometry (GC-EI-TOF/MS) based plant metabolomics.

scientific article

Intermittent energy restriction induces changes in breast gene expression and systemic metabolism

scientific article published on 28 May 2016

Investigating plant–plant interference by metabolic fingerprinting

article

Is Serum or Plasma More Appropriate for Intersubject Comparisons in Metabolomic Studies? An Assessment in Patients with Small-Cell Lung Cancer

article

Label-Free Surface Enhanced Raman Scattering Approach for High-Throughput Screening of Biocatalysts

scientific article

Laser desorption/ionization mass spectrometry on porous silicon for metabolome analyses: influence of surface oxidation

scientific article

Liquid chromatography-mass spectrometry calibration transfer and metabolomics data fusion

scientific article

MALDI-MS and multivariate analysis for the detection and quantification of different milk species.

scientific article

MUSCLE: automated multi-objective evolutionary optimization of targeted LC-MS/MS analysis.

scientific article published on 11 November 2014

Making colourful sense of Raman images of single cells

scientific article

Making sense of the metabolome using evolutionary computation: seeing the wood with the trees

scientific article

Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics

scientific article (publication date: 26 May 2012)

Mass spectrometry tools and metabolite-specific databases for molecular identification in metabolomics

scientific article

Matrix-suppressed laser desorption/ionisation mass spectrometry and its suitability for metabolome analyses

scientific article published in January 2006

Meat, the metabolites: an integrated metabolite profiling and lipidomics approach for the detection of the adulteration of beef with pork

scientific article published on 25 February 2016

Metabolic Fingerprinting of Pseudomonas putida DOT-T1E Strains: Understanding the Influence of Divalent Cations in Adaptation Mechanisms Following Exposure to Toluene

scientific article

Metabolic Profiling of Geobacter sulfurreducens during Industrial Bioprocess Scale-Up.

scientific article

Metabolic acclimation to hypoxia revealed by metabolite gradients in melon fruit

scientific article published on 25 September 2009

Metabolic analysis of the response of Pseudomonas putida DOT-T1E strains to toluene using Fourier transform infrared spectroscopy and gas chromatography mass spectrometry

scientific article

Metabolic fingerprinting as a diagnostic tool.

scientific article

Metabolic fingerprinting as a tool to monitor whole-cell biotransformations

scientific article

Metabolic fingerprinting for bio-indication of nitrogen responses in Calluna vulgaris heath communities

article

Metabolic fingerprinting in disease diagnosis: biomedical applications of infrared and Raman spectroscopy.

scientific article

Metabolic fingerprinting of salt-stressed tomatoes.

scientific article

Metabolic fingerprints of Mycobacterium bovis cluster with molecular type: implications for genotype-phenotype links

scientific article published in September 2006

Metabolic footprinting as a tool for discriminating between brewing yeasts

article

Metabolic profiling of meat: assessment of pork hygiene and contamination with Salmonella typhimurium

scientific article published on 29 November 2010

Metabolic profiling reveals potential metabolic markers associated with Hypoxia Inducible Factor-mediated signalling in hypoxic cancer cells

scientific article

Metabolic profiling using direct infusion electrospray ionisation mass spectrometry for the characterisation of olive oils

scientific article published on 01 November 2002

Metabolic profiling: pathways in discovery

scientific article published on 01 March 2004

Metabolic responses of eukaryotic microalgae to environmental stress limit the ability of FT-IR spectroscopy for species identification

scientific article

Metabolite extraction from suspension-cultured mammalian cells for global metabolite profiling ⬇️

scientific article published on July 28, 2011

Metabolite profiling of CHO cells: Molecular reflections of bioprocessing effectiveness

scientific article published on 14 July 2015

Metabolite profiling of recombinant CHO cells: designing tailored feeding regimes that enhance recombinant antibody production

scientific article published on 10 August 2011

Metabolomic analyses show that electron donor and acceptor ratios control anaerobic electron transfer pathways in Shewanella oneidensis

Metabolomic analysis of riboswitch containing E. coli recombinant expression system

scientific article published on December 2015

Metabolomic analysis of the interaction between plants and herbivores

article

Metabolomic approaches reveal that cell wall modifications play a major role in ethylene-mediated resistance against Botrytis cinerea

article

Metabolomic approaches reveal that phosphatidic and phosphatidyl glycerol phospholipids are major discriminatory non-polar metabolites in responses byBrachypodium distachyonto challenge byMagnaporthe grisea

scientific article published in May 2006

Metabolomic technologies and their application to the study of plants and plant-host interactions

scientific article published on February 2008

Metabolomics Analysis Reveals the Participation of Efflux Pumps and Ornithine in the Response of Pseudomonas putida DOT-T1E Cells to Challenge with Propranolol

scientific article

Metabolomics and metabolite profiling

scientific article published in June 2013

Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery ⬇️

scientific article published on July 26, 2013

Metabolomics by numbers: acquiring and understanding global metabolite data

scientific article

Metabolomics for the masses: The future of metabolomics in a personalized world

scientific article

Metabolomics in melon: a new opportunity for aroma analysis.

scientific article

Metabolomics investigation of recombinant mTNFα production in Streptomyces lividans

scientific article

Metabolomics of a superorganism

scientific article published on January 2007

Metabolomics reveals the physiological response of Pseudomonas putida KT2440 (UWC1) after pharmaceutical exposure

scientific article published on 2 March 2016

Metabolomics shows the way to new discoveries

scientific article

Metabolomics-assisted synthetic biology.

scientific article

Metabolomics: current technologies and future trends.

scientific article published on September 2006

Metabonomic evaluation of idiosyncrasy-like liver injury in rats cotreated with ranitidine and lipopolysaccharide

scientific article published on 27 July 2005

Miniaturised free flow isotachophoresis of bacteria using an injection moulded separation device

scientific article published on 07 July 2012

Molecular phenotyping of a UK population: defining the human serum metabolome

scientific article

Monitoring antibody aggregation in early drug development using Raman spectroscopy and perturbation-correlation moving windows

article

Monitoring guanidinium-induced structural changes in ribonuclease proteins using Raman spectroscopy and 2D correlation analysis.

scientific article

Monitoring of complex industrial bioprocesses for metabolite concentrations using modern spectroscopies and machine learning: application to gibberellic acid production

scientific article

Monitoring the effects of chiral pharmaceuticals on aquatic microorganisms by metabolic fingerprinting

scientific article

Monitoring the glycosylation status of proteins using Raman spectroscopy

scientific article published on 07 July 2011

Monitoring the mode of action of antibiotics using Raman spectroscopy: investigating subinhibitory effects of amikacin on Pseudomonas aeruginosa

scientific article published in May 2005

Multiobjective evolutionary optimisation for surface-enhanced Raman scattering

scientific article published on 4 May 2010

Multiple metabolomics of uropathogenic E. coli reveal different information content in terms of metabolic potential compared to virulence factors

scientific article published in September 2014

Multiplexed detection of six labelled oligonucleotides using surface enhanced resonance Raman scattering (SERRS).

scientific article

Neural networks and olive oil

scientific article published in Nature

New cofactor supports α,β-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition. ⬇️

scientific article published on 17 June 2015

Non-invasive metabolomic analysis of breath using differential mobility spectrometry in patients with chronic obstructive pulmonary disease and healthy smokers

article

Noninvasive, On-Line Monitoring of the Biotransformation by Yeast of Glucose to Ethanol Using Dispersive Raman Spectroscopy and Chemometrics

Novel noninvasive identification of biomarkers by analytical profiling of chronic wounds using volatile organic compounds

scientific article

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

scientific article published on 29 October 2018

On mass spectrometer instrument standardization and interlaboratory calibration transfer using neural networks

article

Optimization of matrix assisted desorption/ionization time of flight mass spectrometry (MALDI-TOF-MS) for the characterization of Bacillus and Brevibacillus species

scientific article

Optimization of parameters for the quantitative surface-enhanced Raman scattering detection of mephedrone using a fractional factorial design and a portable Raman spectrometer

scientific article published on 19 December 2012

Oxidized phosphatidylcholines suggest oxidative stress in patients with medium-chain acyl-CoA dehydrogenase deficiency.

scientific article

PYCHEM: a multivariate analysis package for python

scientific article

Partial Least Squares with Structured Output for Modelling the Metabolomics Data Obtained from Complex Experimental Designs: A Study into the Y-Block Coding

scientific article

Phenotypic Characterisation of Shewanella oneidensis MR-1 Exposed to X-Radiation

scientific article published on 22 June 2015

Phenotypic characterization of Shewanella oneidensis MR-1 under aerobic and anaerobic growth conditions by using fourier transform infrared spectroscopy and high-performance liquid chromatography analyses

scientific article published on 30 July 2010

Phenotypic profiling of keloid scars using FT-IR microspectroscopy reveals a unique spectral signature

scientific article published on 11 August 2010

Plant metabolomics and its potential for systems biology research background concepts, technology, and methodology

scientific article published on January 2011

Plant seed classification using pyrolysis mass spectrometry with unsupervised learning: The application of auto-associative and Kohonen artificial neural networks

article

Point-and-shoot: rapid quantitative detection methods for on-site food fraud analysis – moving out of the laboratory and into the food supply chain

article

Polymer Pen Lithography-Fabricated DNA Arrays for Highly Sensitive and Selective Detection of Unamplified DNA

scientific article published on 25 March 2019

Portable, quantitative detection of Bacillus bacterial spores using surface-enhanced Raman scattering

scientific article

Predicting human embryo viability: the road to non-invasive analysis of the secretome using metabolic footprinting

scientific article

Present and Future of Surface-Enhanced Raman Scattering

scientific article published on 08 October 2019

Probing the action of a novel anti-leukaemic drug therapy at the single cell level using modern vibrational spectroscopy techniques

scientific article

Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry

article

Profiling of spatial metabolite distributions in wheat leaves under normal and nitrate limiting conditions.

scientific article published on 10 February 2015

Progress in Chemometrics and Biostatistics for Plant Applications, or: A Good Red Wine is a Bad White Wine

article

Proof-of-principle study to detect metabolic changes in peritoneal dialysis effluent in patients who develop encapsulating peritoneal sclerosis

article

Proposed minimum reporting standards for chemical analysis

scientific article (publication date: September 2007)

Proposed minimum reporting standards for data analysis in metabolomics

article

Pyrolysis mass spectrometry and its applications in biotechnology.

scientific article published in February 1996

Quantification of casein phosphorylation with conformational interpretation using Raman spectroscopy

scientific article published on 07 August 2007

Quantification of protein glycation using vibrational spectroscopy

scientific article published on 22 April 2020

Quantitative Online Liquid Chromatography-Surface-Enhanced Raman Scattering (LC-SERS) of Methotrexate and its Major Metabolites

scientific article

Quantitative analysis of methyl green using surface-enhanced resonance Raman scattering.

scientific article published on 21 June 2009

Quantitative analysis of the adulteration of orange juice with sucrose using pyrolysis mass spectrometry and chemometrics

Quantitative analysis of the pyrolysis—mass spectra of complex mixtures using artificial neural networks: Application to amino acids in glycogen

scholarly article by Royston Goodacre et al published August 1993 in Journal of Analytical and Applied Pyrolysis

Quantitative detection of codeine in human plasma using surface-enhanced Raman scattering via adaptation of the isotopic labelling principle

scientific article

Quantitative detection of isotopically enriched E. coli cells by SERS.

scientific article published on 7 September 2017

Quantitative detection of metabolites using matrix-assisted laser desorption/ionization mass spectrometry with 9-aminoacridine as the matrix

scientific article

Quantitative online liquid chromatography-surface-enhanced Raman scattering of purine bases

scientific article published on 18 September 2014

Raman activated cell ejection for isolation of single cells

scientific article

Raman chemical mapping reveals site of action of HIV protease inhibitors in HPV16 E6 expressing cervical carcinoma cells

scientific article published on 19 October 2010

Raman spectroscopy: lighting up the future of microbial identification.

scientific article

Rapid UHPLC-MS metabolite profiling and phenotypic assays reveal genotypic impacts of nitrogen supplementation in oats

scientific article published on 12 March 2019

Rapid analysis of microbial systems using vibrational spectroscopy and supervised learning methods: application to the discrimination between methicillin-resistant and methicillin-susceptible Staphy

article

Rapid analysis of the expression of heterologous proteins in Escherichia coli using pyrolysis mass spectrometry and Fourier transform infrared spectroscopy with chemometrics: application to alpha 2-interferon production.

scientific article published in July 1999

Rapid and quantitative analysis and bioprocesses using pyrolysis mass spectrometry and neural networks: application to indole production

article

Rapid and quantitative analysis of metabolites in fermentor broths using pyrolysis mass spectrometry with supervised learning: application to the screening of Penicillium chrysogenum fermentations for the overproduction of penicillins

Rapid and quantitative detection of the microbial spoilage in milk using Fourier transform infrared spectroscopy and chemometrics

scientific article published on 11 July 2008

Rapid and quantitative detection of the microbial spoilage of meat by fourier transform infrared spectroscopy and machine learning

scientific article

Rapid assessment of the adulteration of virgin olive oils by other seed oils using pyrolysis mass spectrometry and artificial neural networks

scholarly article by Royston Goodacre et al published 1993 in Journal of the Science of Food and Agriculture

Rapid characterization of N-linked glycans from secreted and gel-purified monoclonal antibodies using MALDI-ToF mass spectrometry.

scientific article

Rapid characterization of microbial biodegradation pathways by FT-IR spectroscopy

scientific article published on 5 June 2006

Rapid identification of closely related muscle foods by vibrational spectroscopy and machine learning.

scientific article

Rapid monitoring of antibiotics using Raman and surface enhanced Raman spectroscopy

scientific article published on 6 May 2005

Rapid monitoring of recombinant antibody production by mammalian cell cultures using fourier transform infrared spectroscopy and chemometrics

scientific article

Rapid quantification of the adulteration of fresh coconut water by dilution and sugars using Raman spectroscopy and chemometrics

Rapid quantitative assessment of the adulteration of virgin olive oils with hazelnut oils using Raman spectroscopy and chemometrics

scientific article published on 01 October 2003

Rapid reagentless quantification of alginate biosynthesis in Pseudomonas fluorescens bacteria mutants using FT-IR spectroscopy coupled to multivariate partial least squares regression.

scientific article

Rapid through-container detection of fake spirits and methanol quantification with handheld Raman spectroscopy

scientific article published on 01 December 2018

Rapid, Accurate, and Quantitative Detection of Propranolol in Multiple Human Biofluids via Surface-Enhanced Raman Scattering

scientific article published on 12 October 2016

Rapid, accurate, and comparative differentiation of clinically and industrially relevant microorganisms via multiple vibrational spectroscopic fingerprinting

scientific article

Real-Time Monitoring of Enzyme-Catalysed Reactions using Deep UV Resonance Raman Spectroscopy.

scientific article

Recommendations on the Implementation of Genetic Algorithms for the Directed Evolution of Enzymes for Industrial Purposes

scientific article

Relatedness of medically important strains of Saccharomyces cerevisiae as revealed by phylogenetics and metabolomics

scientific article published in July 2008

Reverse and Multiple Stable Isotope Probing to Study Bacterial Metabolism and Interactions at the Single Cell Level

scientific article published on 2 September 2016

Root functional traits explain root exudation rate and composition across a range of grassland species

scientific article

SERS Detection of Multiple Anti-microbial Resistant Pathogens using Nanosensors

scientific article published on 6 October 2017

SERS in biology/biomedical SERS: general discussion

scientific article published in 2017

SERS of meso-droplets supported on superhydrophobic wires allows exquisitely sensitive detection of dipicolinic acid, an anthrax biomarker, considerably below the infective dose

scientific article published on 19 July 2016

SYNBIOCHEM-a SynBio foundry for the biosynthesis and sustainable production of fine and speciality chemicals

scientific article

Sample preparation in matrix-assisted laser desorption/ionization mass spectrometry of whole bacterial cells and the detection of high mass (>20 kDa) proteins

scientific article

Selective detection of proteins in mixtures using electrospray ionization mass spectrometry: influence of instrumental settings and implications for proteomics

scientific article

Selective induction and subcellular distribution of ACONITASE 3 reveal the importance of cytosolic citrate metabolism during lipid mobilization in Arabidopsis

scientific article

Separating the Inseparable: The Metabolomic Analysis of Plant–Pathogen Interactions

article

Shining light on the microbial world the application of Raman microspectroscopy

scientific article published on 06 March 2010

Simultaneous Raman and Infrared Spectroscopy of Stable Isotope Labelled Escherichia coli

scientific article published in 2022

Simultaneous Raman and infrared spectroscopy: a novel combination for studying bacterial infections at the single cell level

scientific article published in 2022

Simultaneous multiplexed quantification of caffeine and its major metabolites theobromine and paraxanthine using surface-enhanced Raman scattering

scientific article published on 7 September 2015

Simultaneous multiplexed quantification of nicotine and its metabolites using surface enhanced Raman scattering.

scientific article published in October 2014

Simultaneous quantification of the boar-taint compounds skatole and androstenone by surface-enhanced Raman scattering (SERS) and multivariate data analysis

scientific article

Single cell analysis/data handling: general discussion

scientific article

Spatial metabolic fingerprinting using FT-IR spectroscopy: investigating abiotic stresses on Micrasterias hardyi.

scientific article

Spectral Pathology: general discussion

scientific article published in June 2016

Structural, spectroscopic and redox properties of uranyl complexes with a maleonitrile containing ligand.

scientific article

Subsurface biomolecular imaging of Streptomyces coelicolor using secondary ion mass spectrometry.

scientific article published on 22 February 2008

Surface Enhanced Raman Spectroscopy for Quantitative Analysis: Results of a Large-Scale European Multi-Instrument Interlaboratory Study

scientific article published on 21 February 2020

Surface-Enhanced Raman Scattering (SERS) in Microbiology: Illumination and Enhancement of the Microbial World.

scientific article published in January 2018

Surface-Enhanced Raman Scattering from Intracellular and Extracellular Bacterial Locations

scientific article published on 29 July 2008

Surface-enhanced Raman scattering for the rapid discrimination of bacteria

scientific article published on 01 January 2006

Surface-enhanced Raman spectroscopy for bacterial discrimination utilizing a scanning electron microscope with a Raman spectroscopy interface

scientific article

Surveillance for lower airway pathogens in mechanically ventilated patients by metabolomic analysis of exhaled breath: a case-control study.

scientific article published on 6 February 2015

Systems biology guided by XCMS Online metabolomics

scientific article published on April 2017

Systems level studies of mammalian metabolomes: the roles of mass spectrometry and nuclear magnetic resonance spectroscopy

scientific article published on 17 August 2010

TARDIS-based microbial metabolomics: time and relative differences in systems

scientific article published on 12 June 2011

TD/GC-MS analysis of volatile markers emitted from mono- and co-cultures of Enterobacter cloacae and Pseudomonas aeruginosa in artificial sputum.

scientific article

Taking your breath away: metabolomics breathes life in to personalized medicine.

scientific article published on 29 August 2014

The challenge of applying Raman spectroscopy to monitor recombinant antibody production.

scientific article

The dogs that did not bark.

scientific article published in November 1994

The importance of protonation in the investigation of protein phosphorylation using Raman spectroscopy and Raman optical activity

scientific article

The metabolomics standards initiative (MSI)

scientific article

The optimisation of facile substrates for surface enhanced Raman scattering through galvanic replacement of silver onto copper

scientific article published on 03 May 2012

The rapid identification of Acinetobacter species using Fourier transform infrared spectroscopy.

scientific article published in January 2004

The role of metabolites and metabolomics in clinically applicable biomarkers of disease.

scientific article published on 16 October 2010

The role of reporting standards for metabolite annotation and identification in metabolomic studies

scientific article published on 16 October 2013

Theory of SERS enhancement: general discussion.

scientific article published on 22 November 2017

Through-container, extremely low concentration detection of multiple chemical markers of counterfeit alcohol using a handheld SORS device.

scientific article published on 21 September 2017

Towards Improving Point-of-Care Diagnosis of Non-malaria Febrile Illness: A Metabolomics Approach

scientific article

Towards quantitatively reproducible substrates for SERS.

scientific article published on 25 July 2008

Translation Stress Positively Regulates MscL-Dependent Excretion of Cytoplasmic Proteins.

scientific article

Two Glycerol-3-Phosphate Dehydrogenases from Chlamydomonas Have Distinct Roles in Lipid Metabolism

scientific article published on 6 June 2017

UV resonance Raman spectroscopy: a process analytical tool for host cell DNA and RNA dynamics in mammalian cell lines

article

UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis

scientific journal article

Ultra-violet resonance Raman spectroscopy for the rapid discrimination of urinary tract infection bacteria

scientific article

Ultrasensitive Colorimetric Detection of Murine Norovirus Using NanoZyme Aptasensor

scientific article published on 20 February 2019

Ultrasensitive and towards single molecule SERS: general discussion

scientific article published on 23 November 2017

Untargeted metabolic profiling identifies altered serum metabolites of type 2 diabetes mellitus in a prospective, nested case control study

article by Dagmar Drogan et al published March 2015 in Clinical Chemistry

VOC-based metabolic profiling for food spoilage detection with the application to detecting Salmonella typhimurium-contaminated pork

scientific article

Volatile organic compound signature from co-culture of lung epithelial cell line with Pseudomonas aeruginosa

scientific article published on 07 June 2018

Whole-organism fingerprinting of the genus Carnobacterium using Fourier transform infrared spectroscopy (FT-IR)

scientific article published on 01 March 2004

pH plays a role in the mode of action of trimethoprim on Escherichia coli

scientific article published on 13 July 2018

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