Automatic Data Reduction and Pattern Recognition Methods for Analysis of 1H Nuclear Magnetic Resonance Spectra of Human Urine from Normal and Pathological States

Holmes, Elaine; Foxall, P.J.D.; Nicholson, Jeremy K.; Neild, Guy H.; Brown, Sofia; Beddell, C.R.; Sweatman, Brian C.; Rahr, Elizabeth; Lindon, John C.; Spraul, Manfred; Neidig, Peter

doi:10.1006/abio.1994.1339

Cited by 202 publications

(114 citation statements)

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“…[61][62][63][64] Work is in progress on measurement of urinary amino acids, 65 and multiple nutrients and metabolites by NMR and HPLC. [66][67][68][69][70][71] Pre-prepared reference samples and commercial samples were included daily in analyses to check laboratory variation. 60 NCC provided nutrient content of foods (76 nutrients) not included in national nutrient databases, and for checking and updating data on other foods.…”

Section: Methodsmentioning

confidence: 99%

INTERMAP: background, aims, design, methods, and descriptive statistics (nondietary)

et al. 2003

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Blood pressure (BP) above optimal (p120/p80 mmHg) is established as a major cardiovascular disease (CVD) risk factor. Prevalence of adverse BP is high in most adult populations; until recently research has been sparse on reasons for this. Since the 1980s, epidemiologic studies confirmed that salt, alcohol intake, and body mass relate directly to BP; dietary potassium, inversely. Several other nutrients also probably influence BP. The DASH feeding trials demonstrated that with the multiple modifications in the DASH combination diet, SBP/DBP (SBP: systolic blood pressure, DBP: diastolic blood pressure) was sizably reduced, independent of calorie balance, alcohol intake, and BP reduction with decreased dietary salt. A key challenge for research is to elucidate specific nutrients accounting for this effect. The general aim of the study was to clarify influences of multiple nutrients on SBP/DBP of individuals over and above effects of Na, K, alcohol, and body mass. Specific aims were, in a cross-sectional epidemiologic study of 4680 men and women aged 40-59 years from 17 diverse population samples in China, Japan, UK, and USA, test 10 prior hypotheses on relations of macronutrients to SBP/DBP and on role of dietary factors in inverse associations of education with BP; test four related subgroup hypotheses; explore associations with SBP/DBP of multiple other nutrients, urinary metabolites, and foods. For these purposes, for all 4680 participants, with standardized high-quality methods, assess individual intake of 76 nutrients from four 24-h dietary recalls/person; measure in two timed 24-h urine collections/person 24-h excretion of Na, K, Ca, Mg, creatinine, amino acids; microalbuminuria; multiple nutrients and metabolites by nuclear magnetic resonance and high-pressure liquid chromatography. Based on eight SBP/DBP measurements/person, and data on multiple possible confounders, utilize mainly multiple linear regression and quantile analyses to test prior hypotheses and explore relations of multiple dietary and urinary variables to SBP/DBP of individuals. The 4680 INTERMAP participants are equally divided across four age/gender strata: diverse in ethnicity, education, occupation, physical activity; use of cigarettes, alcohol; diagnosed high BP, CVD, diabetes; CVD family history; women vary in parity, use of contraceptive medication and hormone replacement therapy.

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Section: Methodsmentioning

confidence: 99%

INTERMAP: background, aims, design, methods, and descriptive statistics (nondietary)

et al. 2003

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“…Any observed variations in the NMR data should be related to the state of the cell and organism, as opposed to subtle changes in chemical shifts, line-widths, baseline or artifacts from processing. To minimize these affects and to simplify data handling, NMR spectral data are usually divided into buckets with widths of 0.01-0.04 ppm [18] and [19]. This tends to smooth out errors from fl uctuations in chemical shifts and line-shape between NMR spectra caused by sample handling or preparation.…”

Section: Introductionmentioning

confidence: 99%

Negative impact of noise on the principal component analysis of NMR data

Halouska

Powers

2006

Journal of Magnetic Resonance

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“…Although the cell passage number has also been found to affect numerous of the cell line features, including growth in culture, viability and efflux protein expression (40), a certain passage range Metabolomics offers a platform for the development of scientific research (42). Pattern recognition and multivariate statistics are effective methods used to determine differences in cells, individuals and treatments (43,44). PCA and PLS-DA are two types of pattern recognition analyses.…”

Section: Discussionmentioning

confidence: 99%

1H nuclear magnetic resonance-based extracellular metabolomic analysis of multidrug resistant Tca8113 oral squamous carcinoma cells

et al. 2015

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Abstract.A major obstacle of successful chemotherapy is the development of multidrug resistance (MDR) in the cancer cells, which is difficult to reverse. Metabolomic analysis, an emerging approach that has been increasingly applied in various fields, is able to reflect the unique chemical fingerprints of specific cellular processes in an organism. The assessment of such metabolite changes can be used to identify novel therapeutic biomarkers. In the present study, 1 H nuclear magnetic resonance (NMR) spectroscopy was used to analyze the extracellular metabolomic spectrum of the Tca8113 oral squamous carcinoma cell line, in which MDR was induced using the carboplatin (CBP) and pingyangmycin (PYM) chemotherapy drugs in vitro. The data were analyzed using the principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) methods. The results demonstrated that the extracellular metabolomic spectrum of metabolites such as glutamate, glycerophosphoethanol amine, α-Glucose and β-Glucose for the drug-induced Tca8113 cells was significantly different from the parental Tca8113 cell line. A number of biochemicals were also significantly different between the groups based on their NMR spectra, with drug-resistant cells presenting relatively higher levels of acetate and lower levels of lactate. In addition, a significantly higher peak was observed at δ 3.35 ppm in the spectrum of the PYM-induced Tca8113 cells. Therefore, 1 H NMR-based metabolomic analysis has a high potential for monitoring the formation of MDR during clinical tumor chemotherapy in the future.

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Automatic Data Reduction and Pattern Recognition Methods for Analysis of 1H Nuclear Magnetic Resonance Spectra of Human Urine from Normal and Pathological States

Cited by 202 publications

References 0 publications

INTERMAP: background, aims, design, methods, and descriptive statistics (nondietary)

INTERMAP: background, aims, design, methods, and descriptive statistics (nondietary)

Negative impact of noise on the principal component analysis of NMR data

1H nuclear magnetic resonance-based extracellular metabolomic analysis of multidrug resistant Tca8113 oral squamous carcinoma cells

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