Publications

The following publications illustrate the breadth of application of chemometrics to problems in a variety of research areas. Each work applied tools available in Pirouette.
 

Bio and Plant Physiology
High-Resolution Metabolic Phenotyping of Genetically and Environmentally Diverse Potato Tuber Systems. Identification of Phenocopies
Novel Allelic Variants of Mycobacteria Isolated in Brazil as Determined by PCR-Restriction Enzyme Analysis of hsp65
Vitamin E deficiency and metabolic deficits in neuronal ceroid lipofuscinosis described by bioinformatics
Metabolic Profiling Allows Comprehensive Phenotyping of Genetically or Environmentally Modified Plant Systems
Characterization of Diet-Dependent Metabolic Serotypes: Primary Validation of Male and Female Serotypes in Independent Cohorts of Rats
Changes in the Cuticular Hydrocarbon Profile of the Slave-Maker Ant Queen, Polyergus breviceps Emery, After Killing a Formica Host Queen (Hymenoptera: Formicidae)
Individual variation in macronutrient regulation measured by proton magnetic resonance spectroscopy of human plasma
Analysis of the Compartmentation of Glycolytic Intermediates, Nucleotides, Sugars, Organic Acids, Amino Acids, and Sugar Alcohols in Potato Tubers Using a Nonaqueous Fractionation Method
ATR-FTIR spectroscopy detects alterations induced by organotin(IV) carboxylates in MCF-7 cells at sub-cytotoxic/-genotoxic concentrations
Secondary structures comparison of aquaporin-1 and bacteriorhodopsin: a Fourier transform infrared spectroscopy study of two-dimensional membrane crystals.
Chemistry
Prediction of Polyethylene Density by Near-Infrared Spectroscopy Combined with Neural Network Analysis
Catalyst Screening Gets Faster – Chinese version
Catalyst Screening Gets Faster – English version
Substituent interactions in trans-2-substituted methoxycyclohexanes
Chemometrics – General
Catalyst Screening Gets Faster – Chinese version
Catalyst Screening Gets Faster – English version
Prediction of Polyethylene Density by Near-Infrared Spectroscopy Combined with Neural Network Analysis
Characterization of Transition Temperatures of a Langmuir–Blodgett Film of Poly(tert-butyl methacrylate) by Two-Dimensional Correlation Spectroscopy and Principal Component Analysis
Motor Fuel Property Prediction by Inferential Spectrometry: Understanding Conditions and Limitations
Multivariate Optical Computation for Predictive Spectroscopy
Fast GC for True Control of a Process – The case for unattended multivariate analysis
Clustering and Classification of Analytical Data
Re-Engineering Calibration in Optical Spectroscopy
Clinical Evaluation and Treatment
The Highs and Lows of Cannabis Testing
Characterization of Diet-Dependent Metabolic Serotypes: Primary Validation of Male and Female Serotypes in Independent Cohorts of Rats
Use of chemometrics to compare NIR and HPLC for the simultaneous determination of drug levels in fixed-dose combination tablets employed in tuberculosis treatment.
Characterization of mycobacteria species by HPLC and pattern recognition.
Rapid identification of mycolic acid patterns of mycobacteria by high-performance liquid chromatography using pattern recognition software and a Mycobacterium library.
Classification of mycobacteria by HPLC and pattern recognition.
Cannabidiol: Pharmacology and potential therapeutic role in epilepsy and other neuropsychiatric disorders
Volatile organic compounds in the breath of patients with schizophrenia.
Differentiation of Mycobacterium genavense and Mycobacterium simiae by automated mycolic acid analysis with high-performance liquid chromatography.
Identification of a Quality Marker of Vinegar-Processed Curcuma Zedoaria on Oxidative Liver Injury
The role of intestinal microbiota in murine models of acetaminophen-induced hepatotoxicity
Fatty Acid Synthase Inhibitors Induce Apoptosis in Non-Tumorigenic Melan-A Cells Associated with Inhibition of Mitochondrial Respiration
Study on antibacterial alginate-stabilized copper nanoparticles by FT-IR and 2D-IR correlation spectroscopy
Characterization of human corneal stem cells by synchrotron infrared micro-spectroscopy
Novel Allelic Variants of Mycobacteria Isolated in Brazil as Determined by PCR-Restriction Enzyme Analysis of hsp65
Infrared Spectroscopy with Multivariate Analysis Potentially Facilitates the Segregation of Different Types of Prostate Cell
Identification of Mycobacterium tuberculosis and M. avium complex directly from smear-positive sputum specimens and BACTEC 12B cultures by high-performance liquid chromatography with fluorescence detection and computer-driven pattern recognition models.
Analysis of Lipids from Crude Lung Tissue Extracts by Desorption Electrospray Ionization-MS and Pattern Recognition
Conferences
Posters
Abstracts of Papers Presented at the 2008 Pittsburgh Conference
Abstracts of Papers Presented at the 2005 Pittsburgh Conference
Crude Oil and Fuels
Chemometric Differentiation of Oil Families and Their Potential Source Rocks in the Gulf of Suez
Chemometric recognition of genetically distinct oil families in the Los Angeles basin, California
Motor Fuel Property Prediction by Inferential Spectrometry: Understanding Conditions and Limitations
Motor Fuel Property Prediction by Inferential Spectrometry 2. Overcoming Limitations
Characterization of Transition Temperatures of a Langmuir–Blodgett Film of Poly(tert-butyl methacrylate) by Two-Dimensional Correlation Spectroscopy and Principal Component Analysis
Prediction of Polyethylene Density by Near-Infrared Spectroscopy Combined with Neural Network Analysis
Rapid and Simultaneous Prediction of Eight Diesel Quality Parameters through ATR-FTIR Analysis
Fourier Transform Infrared Spectroscopy (FTIR) and Multivariate Analysis for Identification of Different Vegetable Oils Used in Biodiesel Production
Environmental
Advanced spectroscopy-based phenotyping offers a potential solution to the ash dieback epidemic
Combining pre-treatment strategies for broilers industry waste valorization
GST activity and membrane lipid saturation prevents mesotrione-induced cellular damage in Pantoea ananatis
Identification of Quercus agrifolia (coast live oak) resistant to the invasive pathogen Phytophthora ramorum in native stands using Fourier-transform infrared (FT-IR) spectroscopy
Mechanisms of Tolerance and High Degradation Capacity of the Herbicide Mesotrione by Escherichia coli Strain DH5-α
Microbial Population Changes during Bioremediation of an Experimental Oil Spill
Fingerprinting Systems
Chemometric Differentiation of Oil Families and Their Potential Source Rocks in the Gulf of Suez
Chemometric recognition of genetically distinct oil families in the Los Angeles basin, California
High-Resolution Metabolic Phenotyping of Genetically and Environmentally Diverse Potato Tuber Systems. Identification of Phenocopies
Botanical Integrity: Part 2: Traditional and Modern Analytical Approaches
UV Spectral Fingerprinting and Analysis of Variance-Principal Component Analysis: a Useful Tool for Characterizing Sources of Variance in Plant Materials
Application of Oligonucleotide Microarrays for Bacterial Source Tracking of Environmental Enterococcus sp. Isolates
Quantitative Determination of Hydrate Content of Theophylline Powder by Chemometric X-ray Powder Diffraction Analysis
FTIR Microspectroscopy Coupled with Two-Class Discrimination Segregates Markers Responsible for Inter- and Intra-Category Variance in Exfoliative Cervical Cytology
Succession of Bacterial Community Structure along the Changjiang River Determined by Denaturing Gradient Gel Electrophoresis and Clone Library Analysis
Monitoring Cell Cycle Distributions in MCF-7 Cells Using Near-Field Photothermal Microspectroscopy
Microspectroscopy of spectral biomarkers associated with human corneal stem cells
A Comparison of Analytical and Data Preprocessing Methods for Spectral Fingerprinting
Single embryo and oocyte lipid fingerprinting by mass spectrometry
Food Science
A Sulfur Amino Acid–Free Meal Increases Plasma Lipids in Humans
Fortification of whole wheat flour with different iron compounds: effect on quality parameters and stability
Gluten-free baked foods with extended shelf-life
Application of Multivariable Analysis and FTIR-ATR Spectroscopy to the Prediction of Properties in Campeche Honey
Volatile aroma components and MS-based electronic nose profiles of dogfruit (Pithecellobium jiringa) and stink bean (Parkia speciosa)
Essential Oil Variation from Twenty Two Genotypes of Citrus in Brazil—Chemometric Approach and Repellency Against Diaphorina citri Kuwayama
Authentication of dried distilled grain with solubles (DDGS) by fatty acid and volatile profiling
Mechanism of Bacterial Inactivation by (+)-Limonene and Its Potential Use in Food Preservation Combined Processes
Physicochemical properties of cassava starch oxidized by sodium hypochlorite
Metabolomics
Characterization of Diet-Dependent Metabolic Serotypes: Primary Validation of Male and Female Serotypes in Independent Cohorts of Rats
Metabolic Profiling Allows Comprehensive Phenotyping of Genetically or Environmentally Modified Plant Systems
Vitamin E deficiency and metabolic deficits in neuronal ceroid lipofuscinosis described by bioinformatics
Metabolomic and transcriptomic profiling of hepatocellular carcinomas in Hras12V transgenic mice
High-performance metabolic profiling of plasma from seven mammalian species for simultaneous environmental chemical surveillance and bioeffect monitoring
A Metabolomics Approach to Pharmacotherapy Personalization
BA-12 Inhibits Angiogenesis via Glutathione Metabolism Activation
1H-NMR, 1H-NMR T2-edited, and 2D-NMR in bipolar disorder metabolic profiling
The SURMetaGIT study: Design and rationale for a prospective pan-omics examination of the gastrointestinal response to Roux-en-Y gastric bypass surgery
Correlation of the lung microbiota with metabolic profiles in bronchoalveolar lavage fluid in HIV infection
Spectral pattern of urinary water as a biomarker of estrus in the giant panda
Metabolome-Wide Association Study of Neovascular Age-Related Macular Degeneration
Metabolomic Analysis Reveals Extended Metabolic Consequences of Marginal Vitamin B-6 Deficiency in Healthy Human Subjects
Detailed Mitochondrial Phenotyping by High Resolution Metabolomics
A candidate serum biomarker for bladder pain syndrome/interstitial cystitis
Human metabolic phenotype diversity and its association with diet and blood pressure
Advantages of tandem LC-MS for the rapid assessment of tissue-specific metabolic complexity using a pentafluorophenylpropyl stationary phase
Metabolic effects of albumin therapy in acute lung injury measured by 1H-NMR spectroscopy of plasma: a pilot study
Sulfur amino acid-free diet results in increased glutamate in human midbrain: A pilot magnetic resonance spectroscopy study
Advances in NMR-based biofluid analysis and metabolite profiling
Rapid Classification of Phenotypic Mutants of Arabidopsis via Metabolite Fingerprinting
Metabolic profiling of bile in cholangiocarcinoma using in vitro magnetic resonance spectroscopy
GC/MS based metabolomics: development of a data mining system for metabolite identification by using soft independent modeling of class analogy (SIMCA)
Nuclear Magnetic Resonance Spectroscopy-Based Metabolomics of the Fatty Pancreas: Implicating Fat in Pancreatic Pathology
Correlative and quantitative 1H NMR-based metabolomics reveals specific metabolic pathway disturbances in diabetic rats
Differential metabolic networks unravel the effects of silent plant phenotypes
An Investigation of Boron Toxicity in Barley Using Metabolomics
Soybean Metabolites Regulated in Root Hairs in Response to the Symbiotic Bacterium Bradyrhizobium japonicum
High-Resolution Metabolic Phenotyping of Genetically and Environmentally Diverse Potato Tuber Systems. Identification of Phenocopies
High-performance metabolic profiling with dual chromatography-Fourier-transform mass spectrometry (DC-FTMS) for study of the exposome
Pharmacometabonomic identification of a significant host-microbiome metabolic interaction affecting human drug metabolism
The Metabolome of Chlamydomonas reinhardtii following Induction of Anaerobic H2 Production by Sulfur Depletion
Quantitative Metabolomics by 1H-NMR and LC-MS/MS Confirms Altered Metabolic Pathways in Diabetes
Metabolic responses to salt stress of barley (Hordeum vulgare L.) cultivars, Sahara and Clipper, which differ in salinity tolerance
Metabolomics Reveals Novel Pathways and Differential Mechanistic and Elicitor-Specific Responses in Phenylpropanoid and Isoflavonoid Biosynthesis in Medicago truncatula Cell Cultures
Microbiology
Succession of Bacterial Community Structure along the Changjiang River Determined by Denaturing Gradient Gel Electrophoresis and Clone Library Analysis
Novel Allelic Variants of Mycobacteria Isolated in Brazil as Determined by PCR-Restriction Enzyme Analysis of hsp65
Minerals consumption by Acetobacter xylinum on cultivation medium on coconut water
Pharmaceutical
The Highs and Lows of Cannabis Testing
Quantitation of Drug Content in a Low Dosage Formulation by Transmission Near Infrared Spectroscopy
Evaluation of Three Approaches for Real-Time Monitoring of Roller Compaction with Near-Infrared Spectroscopy
Chemometric evaluation of pharmaceutical properties of antipyrine granules by near-infrared spectroscopy
Quantitation of drug content in a low dosage formulation by transmission near infrared spectroscopy
Process Analytics
Motor Fuel Property Prediction by Inferential Spectrometry: Understanding Conditions and Limitations
Motor Fuel Property Prediction by Inferential Spectrometry 2. Overcoming Limitations
Fast GC for True Control of a Process – The case for unattended multivariate analysis
Prediction of Polyethylene Density by Near-Infrared Spectroscopy Combined with Neural Network Analysis
Re-engineering Calibration in Optical Spectroscopy – Understanding Sources of Calibration Error
Multivariate Optical Computation for Predictive Spectroscopy

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