Metabolic profiling of human saliva before and after induced physiological stress by ultra-high performance liquid chromatography–ion mobility–mass spectrometry

Malkar, Aditya; Devenport, Neil A.; Martin, Helmut; Patel, Pareen; Turner, Matthew A.; Watson, Phillip; Maughan, Ronald J.; Reid, Helen J.; Sharp, Barry L.; Thomas, C. L. Paul; Reynolds, James C.; Creaser, Colin S.

doi:10.1007/s11306-013-0541-x

Cited by 40 publications

(27 citation statements)

References 26 publications

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“…These include metabolites associated with increased energy demands such as creatine, inositol, glucose, citrate and lactate [129]. Other metabolites of less obvious functions in man such as δ-valerolactam (2-piperidone) have also been implicated in changing post-exercise [130]. It was speculated that δ-valerolactam could be a product of cadaverine metabolism, a known lysine degradation product in saliva.…”

Section: Potential Physiological Significance Of Salivary Metabolitesmentioning

confidence: 99%

Salivary Metabolomics: From Diagnostic Biomarker Discovery to Investigating Biological Function

2020

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Metabolomic profiling of biofluids, e.g., urine, plasma, has generated vast and ever-increasing amounts of knowledge over the last few decades. Paradoxically, metabolomic analysis of saliva, the most readily-available human biofluid, has lagged. This review explores the history of saliva-based metabolomics and summarizes current knowledge of salivary metabolomics. Current applications of salivary metabolomics have largely focused on diagnostic biomarker discovery and the diagnostic value of the current literature base is explored. There is also a small, albeit promising, literature base concerning the use of salivary metabolomics in monitoring athletic performance. Functional roles of salivary metabolites remain largely unexplored. Areas of emerging knowledge include the role of oral host–microbiome interactions in shaping the salivary metabolite profile and the potential roles of salivary metabolites in oral physiology, e.g., in taste perception. Discussion of future research directions describes the need to begin acquiring a greater knowledge of the function of salivary metabolites, a current research direction in the field of the gut metabolome. The role of saliva as an easily obtainable, information-rich fluid that could complement other gastrointestinal fluids in the exploration of the gut metabolome is emphasized.

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Section: Potential Physiological Significance Of Salivary Metabolitesmentioning

confidence: 99%

Salivary Metabolomics: From Diagnostic Biomarker Discovery to Investigating Biological Function

2020

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“…5 Very recently, such multidimensional datasets were produced and analyzed in many omics studies including metabolomics, proteomics, lipidomics and glycomics studies. 5,9,10,62,77,78 High-dimensional datasets place particular demands on the chemometrics used to infer desired information from these system-wide data. During data preprocessing it is complicated to extract peak features correlated across such data.…”

Section: -D and Multi-d Ims Data Preprocessingmentioning

confidence: 99%

“…Therefore, the complexity of the data is often reduced in the initial stages of the analysis by collapsing the IMS dimension. 78 Nevertheless, new automated preprocessing strategies (e.g. the LC-IMS-MS finder) were recently developed to include IMS dimension, especially focusing on distinct IMS drift times for multiple charges states of the same compounds.…”

Section: -D and Multi-d Ims Data Preprocessingmentioning

confidence: 99%

Chemometrics for ion mobility spectrometry data: recent advances and future prospects

Szymańska

Davies

Buydens

2016

Analyst

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Historically, advances in the field of ion mobility spectrometry have been hindered by the variation in measured signals between instruments developed by different research laboratories or manufacturers. This has triggered the development and application of chemometric techniques able to reveal and analyze precious information content of ion mobility spectra. Recent advances in multidimensional coupling of ion mobility spectrometry to chromatography and mass spectrometry has created new, unique challenges for data processing, yielding high-dimensional, megavariate datasets. In this paper, a complete overview of available chemometric techniques used in the analysis of ion mobility spectrometry data is given. We describe the current state-of-the-art of ion mobility spectrometry data analysis comprising datasets with different complexities and two different scopes of data analysis, i.e. targeted and non-targeted analyte analyses. Two main steps of data analysis are considered: data preprocessing and pattern recognition. A detailed description of recent advances in chemometric techniques is provided for these steps, together with a list of interesting applications. We demonstrate that chemometric techniques have a significant contribution to the recent and great expansion of ion mobility spectrometry technology into different application fields. We conclude that well-thought out, comprehensive data analysis strategies are currently emerging, including several chemometric techniques and addressing different data challenges. In our opinion, this trend will continue in the near future, stimulating developments in ion mobility spectrometry instrumentation even further.

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“…Moreover, these targeted optimization approaches may not be applicable in a non-targeted analysis, where the aim is to profile the whole metabolome or proteome and detect small perturbations within a complex matrix under specified conditions. 4 Drift tube ion mobility (IM) spectrometry is a complementary technique to MS, which has been used in non-targeted IM-MS, [5][6][7] and LC-IM-MS methods for the acquisition of nested data sets in metabolomic 8,9 and proteomic applications. 10,11 Field asymmetric waveform ion mobility spectrometry (FAIMS), also known as differential mobility spectrometry (DMS) or differential ion mobility spectrometry (DIMS) [12][13][14] is an alternative to IMS which can be used to increase selectivity and sensitivity in LC-MS analysis.…”

Section: Introductionmentioning

confidence: 99%

Increasing Peak Capacity in Nontargeted Omics Applications by Combining Full Scan Field Asymmetric Waveform Ion Mobility Spectrometry with Liquid Chromatography–Mass Spectrometry

et al. 2017

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Full scan field asymmetric waveform ion mobility spectrometry (FAIMS) combined with liquid chromatography and mass spectrometry (LC-FAIMS-MS) is shown to enhance peak capacity for omics applications. A miniaturized FAIMS device capable of rapid compensation field scanning has been incorporated into an ultrahigh performance liquid chromatography (UHPLC) and time-of-flight mass spectrometry analysis, allowing the acquisition of full scan FAIMS and MS nested data sets within the time scale of a UHPLC peak. Proof of principle for the potential of scanning LC-FAIMS-MS in omics applications is demonstrated for the nontargeted profiling of human urine using a HILIC column. The high level of orthogonality between FAIMS and MS provides additional unique compound identifiers with detection of features based on retention time, FAIMS dispersion field and compensation field (DF and CF), and mass-to-charge (m/z). Extracted FAIMS full scan data can be matched to standards to aid the identification of unknown analytes. The peak capacity for features detected in human urine using LC-FAIMS-MS was increased approximately threefold compared to LC-MS alone due to a combination of the reduction of chemical noise and separation of coeluting isobaric species across the entire analytical space. The use of FAIMS-selected in source collision induced dissociation (FISCID) yields fragmentation of ions, which reduces sample complexity associated with overlapping fragmentation patterns and provides structural information on the selected precursor ions.

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Metabolic profiling of human saliva before and after induced physiological stress by ultra-high performance liquid chromatography–ion mobility–mass spectrometry

Cited by 40 publications

References 26 publications

Salivary Metabolomics: From Diagnostic Biomarker Discovery to Investigating Biological Function

Salivary Metabolomics: From Diagnostic Biomarker Discovery to Investigating Biological Function

Chemometrics for ion mobility spectrometry data: recent advances and future prospects

Increasing Peak Capacity in Nontargeted Omics Applications by Combining Full Scan Field Asymmetric Waveform Ion Mobility Spectrometry with Liquid Chromatography–Mass Spectrometry

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