The Earth's atmosphere is composed of an enormous variety of chemical species associated with trace gases and aerosol particles whose composition and chemistry have critical impacts on the Earth's climate, air quality, and human health. Mass spectrometry analysis as a powerful and popular analytical technique has been widely developed and applied in atmospheric chemistry for decades. Mass spectrometry allows for effective detection, identification, and quantification of a broad range of organic and inorganic chemical species with high sensitivity and resolution. In this review, we summarize recently developed mass spectrometry techniques, methods, and applications in atmospheric chemistry research in the past several years on molecular-level. Specifically, new developments of ion-molecule reactors, various soft ionization methods, and unique coupling with separation techniques are highlighted. The new mass spectrometry applications in laboratory studies and field measurements focused on improving the detection limits for traditional and emerging volatile organic compounds, characterizing multiphase highly oxygenated molecules, and monitoring particle bulk and surface compositions.
{"title":"Recent advances in mass spectrometry techniques for atmospheric chemistry research on molecular-level","authors":"Wen Zhang, Lu Xu, Haofei Zhang","doi":"10.1002/mas.21857","DOIUrl":"10.1002/mas.21857","url":null,"abstract":"<p>The Earth's atmosphere is composed of an enormous variety of chemical species associated with trace gases and aerosol particles whose composition and chemistry have critical impacts on the Earth's climate, air quality, and human health. Mass spectrometry analysis as a powerful and popular analytical technique has been widely developed and applied in atmospheric chemistry for decades. Mass spectrometry allows for effective detection, identification, and quantification of a broad range of organic and inorganic chemical species with high sensitivity and resolution. In this review, we summarize recently developed mass spectrometry techniques, methods, and applications in atmospheric chemistry research in the past several years on molecular-level. Specifically, new developments of ion-molecule reactors, various soft ionization methods, and unique coupling with separation techniques are highlighted. The new mass spectrometry applications in laboratory studies and field measurements focused on improving the detection limits for traditional and emerging volatile organic compounds, characterizing multiphase highly oxygenated molecules, and monitoring particle bulk and surface compositions.</p>","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.9,"publicationDate":"2023-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9770749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Guilherme J. Guimaraes, Jaeah Kim, Michael G. Bartlett
Therapeutic messenger RNAs (mRNAs) have emerged as powerful tools in the treatment of complex diseases, especially for conditions that lack efficacious treatment. The successful application of this modality can be attributed to its ability to encode entire proteins. While the large nature of these molecules has supported their success as therapeutics, its extended size creates several analytical challenges. To further support therapeutic mRNA development and its deployment in clinical trials, appropriate methods to support their characterization must be developed. In this review, we describe current analytical methods that have been used in the characterization of RNA quality, identity, and integrity. Advantages and limitations from several analytical techniques ranging from gel electrophoresis to liquid chromatography–mass spectrometry and from shotgun sequencing to intact mass measurements are discussed. We comprehensively describe the application of analytical methods in the measurements of capping efficiency, poly A tail analysis, as well as their applicability in stability studies.
治疗性信使核糖核酸(mRNA)已成为治疗复杂疾病的有力工具,尤其是对于缺乏有效治疗手段的疾病。这种模式的成功应用可归功于其编码整个蛋白质的能力。虽然这些分子的巨大特性支持了它们作为治疗药物的成功,但其扩展的尺寸也带来了一些分析上的挑战。为了进一步支持治疗用 mRNA 的开发及其在临床试验中的应用,必须开发出支持其表征的适当方法。在本综述中,我们将介绍目前用于表征 RNA 质量、特性和完整性的分析方法。我们讨论了从凝胶电泳到液相色谱-质谱法,从枪式测序到完整质量测量等几种分析技术的优势和局限性。我们全面介绍了分析方法在封盖效率测量、聚 A 尾分析中的应用,以及它们在稳定性研究中的适用性。
{"title":"Characterization of mRNA therapeutics","authors":"Guilherme J. Guimaraes, Jaeah Kim, Michael G. Bartlett","doi":"10.1002/mas.21856","DOIUrl":"10.1002/mas.21856","url":null,"abstract":"<p>Therapeutic messenger RNAs (mRNAs) have emerged as powerful tools in the treatment of complex diseases, especially for conditions that lack efficacious treatment. The successful application of this modality can be attributed to its ability to encode entire proteins. While the large nature of these molecules has supported their success as therapeutics, its extended size creates several analytical challenges. To further support therapeutic mRNA development and its deployment in clinical trials, appropriate methods to support their characterization must be developed. In this review, we describe current analytical methods that have been used in the characterization of RNA quality, identity, and integrity. Advantages and limitations from several analytical techniques ranging from gel electrophoresis to liquid chromatography–mass spectrometry and from shotgun sequencing to intact mass measurements are discussed. We comprehensively describe the application of analytical methods in the measurements of capping efficiency, poly A tail analysis, as well as their applicability in stability studies.</p>","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.9,"publicationDate":"2023-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mas.21856","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9738173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nicole Eyet, Shaun G Ard, Nicholas S Shuman, Albert A Viggiano
Starting in the 1960s, flow tube apparatuses have played a central role in the study of ion-molecule kinetics, allowing for immense chemical diversity of cationic, anionic, and neutral reactants. Here, we review studies of oxygen allotropes, excluding ground state O2 ( ), and focusing instead on reactions of cations, anions, and metal chemi-ionization reactions with ground state atomic oxygen (O 3 P), vibrationally excited molecular oxygen (O2 (v)), electronically excited molecular oxygen (O2 ( )), and ozone (O3 ). Historical outlines of work over several decades are given along with a focus on more recent work by our group at the Air Force Research Laboratory.
从20世纪60年代开始,流管装置在离子分子动力学研究中发挥了核心作用,允许阳离子,阴离子和中性反应物的巨大化学多样性。在这里,我们回顾了氧同素异体的研究,不包括基态O2 (X 3∑g - ${X}^{3}{sum }_{g}^{-}$),而是关注阳离子、阴离子和金属与基态原子氧(o3p)、振动激发分子氧(O2 (v))、电子激发分子氧(O2 (a 1 Δ g ${a}^{1}{{rm{Delta }}}_{g}$))和臭氧(O3)的化学电离反应。几十年来工作的历史概况以及我们在空军研究实验室的小组最近的工作重点。
{"title":"<ArticleTitle xmlns:ns0=\"http://www.w3.org/1998/Math/MathML\">Ion-molecule studies of energetic oxygen allotropes in flow tubes: <ns0:math> <ns0:semantics> <ns0:mrow><ns0:msub><ns0:mi>O</ns0:mi> <ns0:mn>2</ns0:mn></ns0:msub> <ns0:mo>(</ns0:mo> <ns0:mi>v</ns0:mi> <ns0:mo>)</ns0:mo> <ns0:mo>,</ns0:mo> <ns0:msub><ns0:mi>O</ns0:mi> <ns0:mn>2</ns0:mn></ns0:msub> <ns0:mo>(</ns0:mo> <ns0:mi>a</ns0:mi> <ns0:mmultiscripts><ns0:mi>Δ</ns0:mi> <ns0:mi>g</ns0:mi> <ns0:none /> <ns0:mprescripts /> <ns0:none /> <ns0:mn>1</ns0:mn></ns0:mmultiscripts> <ns0:mo>)</ns0:mo> <ns0:mo>,</ns0:mo> <ns0:msub><ns0:mi>O</ns0:mi> <ns0:mn>3</ns0:mn></ns0:msub> <ns0:mo>,</ns0:mo> <ns0:mi>and</ns0:mi> <ns0:mi>O</ns0:mi></ns0:mrow> <ns0:annotation>${{rm{O}}}_{2}({rm{v}}),{{rm{O}}}_{2}({rm{a}}{}^{1}{rm{Delta }}_{{rm{g}}}),{{rm{O}}}_{3},mathrm{and}{rm{O}}$</ns0:annotation></ns0:semantics></ns0:math>.","authors":"Nicole Eyet, Shaun G Ard, Nicholas S Shuman, Albert A Viggiano","doi":"10.1002/mas.21846","DOIUrl":"https://doi.org/10.1002/mas.21846","url":null,"abstract":"<p><p>Starting in the 1960s, flow tube apparatuses have played a central role in the study of ion-molecule kinetics, allowing for immense chemical diversity of cationic, anionic, and neutral reactants. Here, we review studies of oxygen allotropes, excluding ground state O<sub>2</sub> ( <math> <semantics> <mrow><msup><mi>X</mi> <mn>3</mn></msup> <msubsup><mpadded><mo>∑</mo></mpadded> <mi>g</mi> <mo>-</mo></msubsup> </mrow> <annotation>${X}^{3}{<mpadded xmlns=\"http://www.w3.org/1998/Math/MathML\">sum </mpadded>}_{g}^{-}$</annotation></semantics> </math> ), and focusing instead on reactions of cations, anions, and metal chemi-ionization reactions with ground state atomic oxygen (O <sup>3</sup> P), vibrationally excited molecular oxygen (O<sub>2</sub> (v)), electronically excited molecular oxygen (O<sub>2</sub> ( <math> <semantics> <mrow><msup><mi>a</mi> <mn>1</mn></msup> <msub><mi>Δ</mi> <mi>g</mi></msub> </mrow> <annotation>${a}^{1}{{rm{Delta }}}_{g}$</annotation></semantics> </math> )), and ozone (O<sub>3</sub> ). Historical outlines of work over several decades are given along with a focus on more recent work by our group at the Air Force Research Laboratory.</p>","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2023-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9739192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Peptides carry important functions in normal physiological and pathophysiological processes and can serve as clinically useful biomarkers. Given the ability to diffuse passively across endothelial barriers, endogenous peptides can be examined in several body fluids, including among others urine, blood, and cerebrospinal fluid. This review article provides an update on the recently published literature that reports on investigating native peptides in body fluids using mass spectrometry-based platforms, specifically those studies that focus on the application of peptides as biomarkers to improve clinical management. We emphasize on the critical evaluation of their clinical value, how close they are to implementation, and the associated challenges and potential solutions to facilitate clinical implementation. During the last 5 years, numerous studies have been published, demonstrating the increased interest in mass spectrometry for the assessment of endogenous peptides as potential biomarkers. Importantly, the presence of few successful examples of implementation in patients' management and/or in the context of clinical trials indicates that the peptide biomarker field is evolving. Nevertheless, most studies still report evidence based on small sample size, while validation phases are frequently missing. Therefore, a gap between discovery and implementation still exists.
{"title":"Peptides as \"better biomarkers\"? Value, challenges, and potential solutions to facilitate implementation.","authors":"Agnieszka Latosinska, Maria Frantzi, Justyna Siwy","doi":"10.1002/mas.21854","DOIUrl":"https://doi.org/10.1002/mas.21854","url":null,"abstract":"<p><p>Peptides carry important functions in normal physiological and pathophysiological processes and can serve as clinically useful biomarkers. Given the ability to diffuse passively across endothelial barriers, endogenous peptides can be examined in several body fluids, including among others urine, blood, and cerebrospinal fluid. This review article provides an update on the recently published literature that reports on investigating native peptides in body fluids using mass spectrometry-based platforms, specifically those studies that focus on the application of peptides as biomarkers to improve clinical management. We emphasize on the critical evaluation of their clinical value, how close they are to implementation, and the associated challenges and potential solutions to facilitate clinical implementation. During the last 5 years, numerous studies have been published, demonstrating the increased interest in mass spectrometry for the assessment of endogenous peptides as potential biomarkers. Importantly, the presence of few successful examples of implementation in patients' management and/or in the context of clinical trials indicates that the peptide biomarker field is evolving. Nevertheless, most studies still report evidence based on small sample size, while validation phases are frequently missing. Therefore, a gap between discovery and implementation still exists.</p>","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2023-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10042296","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Analysis of triacylglycerol (TG) and phospholipid sn-positional isomers can be divided into two main categories: (a) direct separation by chromatography or other means such as ion mobility mass spectrometry and (b) quantification of regioisomer ratios by structurally informative fragment ions with mass spectrometric methods. Due to long retention times and limited performance, researchers are moving away from direct chromatographic separation of isomers, using mass spectrometry instead. Many established analytical methods are targeting specific isomers of interest instead of untargeted analysis of comprehensive profiles of regioisomers. Challenges remain arising from the large number of isobaric and isomeric lipid species in natural samples, often overlapping chromatographically and sharing structurally informative fragment ions. Further, fragmentation of glycerolipids is influenced by the nature of the attached fatty acids, and the lack of available regiopure standards is still an obstacle for establishing calibration curves required for accurate quantification of regioisomers. Additionally, throughput of many methods is still quite limited. Optimization algorithms and fragmentation models are useful especially for analysis of TG regioisomers, as identification using calibration curves alone without proper separation is difficult with complex samples.
{"title":"Analysis of triacylglycerol and phospholipid sn-positional isomers by liquid chromatographic and mass spectrometric methodologies.","authors":"Mikael Fabritius, Baoru Yang","doi":"10.1002/mas.21853","DOIUrl":"https://doi.org/10.1002/mas.21853","url":null,"abstract":"<p><p>Analysis of triacylglycerol (TG) and phospholipid sn-positional isomers can be divided into two main categories: (a) direct separation by chromatography or other means such as ion mobility mass spectrometry and (b) quantification of regioisomer ratios by structurally informative fragment ions with mass spectrometric methods. Due to long retention times and limited performance, researchers are moving away from direct chromatographic separation of isomers, using mass spectrometry instead. Many established analytical methods are targeting specific isomers of interest instead of untargeted analysis of comprehensive profiles of regioisomers. Challenges remain arising from the large number of isobaric and isomeric lipid species in natural samples, often overlapping chromatographically and sharing structurally informative fragment ions. Further, fragmentation of glycerolipids is influenced by the nature of the attached fatty acids, and the lack of available regiopure standards is still an obstacle for establishing calibration curves required for accurate quantification of regioisomers. Additionally, throughput of many methods is still quite limited. Optimization algorithms and fragmentation models are useful especially for analysis of TG regioisomers, as identification using calibration curves alone without proper separation is difficult with complex samples.</p>","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2023-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9576392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Recent advances in instrumentation and development of computational strategies for ion mobility mass spectrometry (IM-MS) studies have contributed to an extensive growth in the application of this analytical technique to comprehensive structural description of supramolecular systems. Apart from the benefits of IM-MS for interrogation of intrinsic properties of noncovalent aggregates in the experimental gas-phase environment, its merits for the description of native structural aspects, under the premises of having maintained the noncovalent interactions innate upon the ionization process, have attracted even more attention and gained increasing interest in the scientific community. Thus, various types of supramolecular complexes and assemblies relevant for biological, medical, material, and environmental sciences have been characterized so far by IM-MS supported by computational chemistry. This review covers the state-of-the-art in this field and discusses experimental methods and accompanying computational approaches for assessing the reliable three-dimensional structural elucidation of supramolecular complexes and assemblies by IM-MS.
{"title":"Structural studies of supramolecular complexes and assemblies by ion mobility mass spectrometry","authors":"Magdalena M. Zimnicka","doi":"10.1002/mas.21851","DOIUrl":"10.1002/mas.21851","url":null,"abstract":"<p>Recent advances in instrumentation and development of computational strategies for ion mobility mass spectrometry (IM-MS) studies have contributed to an extensive growth in the application of this analytical technique to comprehensive structural description of supramolecular systems. Apart from the benefits of IM-MS for interrogation of intrinsic properties of noncovalent aggregates in the experimental gas-phase environment, its merits for the description of native structural aspects, under the premises of having maintained the noncovalent interactions innate upon the ionization process, have attracted even more attention and gained increasing interest in the scientific community. Thus, various types of supramolecular complexes and assemblies relevant for biological, medical, material, and environmental sciences have been characterized so far by IM-MS supported by computational chemistry. This review covers the state-of-the-art in this field and discusses experimental methods and accompanying computational approaches for assessing the reliable three-dimensional structural elucidation of supramolecular complexes and assemblies by IM-MS.</p>","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9607348","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Juan J. Calvete, Bruno Lomonte, Anthony J. Saviola, Francisco Calderón Celis, Jorge Ruiz Encinar
The advent of soft ionization mass spectrometry-based proteomics in the 1990s led to the development of a new dimension in biology that conceptually allows for the integral analysis of whole proteomes. This transition from a reductionist to a global-integrative approach is conditioned to the capability of proteomic platforms to generate and analyze complete qualitative and quantitative proteomics data. Paradoxically, the underlying analytical technique, molecular mass spectrometry, is inherently nonquantitative. The turn of the century witnessed the development of analytical strategies to endow proteomics with the ability to quantify proteomes of model organisms in the sense of “an organism for which comprehensive molecular (genomic and/or transcriptomic) resources are available.” This essay presents an overview of the strategies and the lights and shadows of the most popular quantification methods highlighting the common misuse of label-free approaches developed for model species' when applied to quantify the individual components of proteomes of nonmodel species (In this essay we use the term “non-model” organisms for species lacking comprehensive molecular (genomic and/or transcriptomic) resources, a circumstance that, as we detail in this review-essay, conditions the quantification of their proteomes.). We also point out the opportunity of combining elemental and molecular mass spectrometry systems into a hybrid instrumental configuration for the parallel identification and absolute quantification of venom proteomes. The successful application of this novel mass spectrometry configuration in snake venomics represents a proof-of-concept for a broader and more routine application of hybrid elemental/molecular mass spectrometry setups in other areas of the proteomics field, such as phosphoproteomics, metallomics, and in general in any biological process where a heteroatom (i.e., any atom other than C, H, O, N) forms integral part of its mechanism.
{"title":"Quantification of snake venom proteomes by mass spectrometry-considerations and perspectives","authors":"Juan J. Calvete, Bruno Lomonte, Anthony J. Saviola, Francisco Calderón Celis, Jorge Ruiz Encinar","doi":"10.1002/mas.21850","DOIUrl":"10.1002/mas.21850","url":null,"abstract":"<p>The advent of soft ionization mass spectrometry-based proteomics in the 1990s led to the development of a new dimension in biology that conceptually allows for the integral analysis of whole proteomes. This transition from a reductionist to a global-integrative approach is conditioned to the capability of proteomic platforms to generate and analyze complete qualitative and quantitative proteomics data. Paradoxically, the underlying analytical technique, molecular mass spectrometry, is inherently nonquantitative. The turn of the century witnessed the development of analytical strategies to endow proteomics with the ability to quantify proteomes of model organisms in the sense of “an organism for which comprehensive molecular (genomic and/or transcriptomic) resources are available.” This essay presents an overview of the strategies and the lights and shadows of the most popular quantification methods highlighting the common misuse of label-free approaches developed for model species' when applied to quantify the individual components of proteomes of nonmodel species (In this essay we use the term “non-model” organisms for species lacking comprehensive molecular (genomic and/or transcriptomic) resources, a circumstance that, as we detail in this review-essay, conditions the quantification of their proteomes.). We also point out the opportunity of combining elemental and molecular mass spectrometry systems into a hybrid instrumental configuration for the parallel identification and absolute quantification of venom proteomes. The successful application of this novel mass spectrometry configuration in snake venomics represents a proof-of-concept for a broader and more routine application of hybrid elemental/molecular mass spectrometry setups in other areas of the proteomics field, such as phosphoproteomics, metallomics, and in general in any biological process where a heteroatom (i.e., any atom other than C, H, O, N) forms integral part of its mechanism.</p>","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.9,"publicationDate":"2023-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mas.21850","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9433570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
De-Wei An, Yu-Ling Yu, Dries S Martens, Agnieszka Latosinska, Zhen-Yu Zhang, Harald Mischak, Tim S Nawrot, Jan A Staessen
With urinary proteomics profiling (UPP) as exemplary omics technology, this review describes a workflow for the analysis of omics data in large study populations. The proposed workflow includes: (i) planning omics studies and sample size considerations; (ii) preparing the data for analysis; (iii) preprocessing the UPP data; (iv) the basic statistical steps required for data curation; (v) the selection of covariables; (vi) relating continuously distributed or categorical outcomes to a series of single markers (e.g., sequenced urinary peptide fragments identifying the parental proteins); (vii) showing the added diagnostic or prognostic value of the UPP markers over and beyond classical risk factors, and (viii) pathway analysis to identify targets for personalized intervention in disease prevention or treatment. Additionally, two short sections respectively address multiomics studies and machine learning. In conclusion, the analysis of adverse health outcomes in relation to omics biomarkers rests on the same statistical principle as any other data collected in large population or patient cohorts. The large number of biomarkers, which have to be considered simultaneously requires planning ahead how the study database will be structured and curated, imported in statistical software packages, analysis results will be triaged for clinical relevance, and presented.
{"title":"Statistical approaches applicable in managing OMICS data: Urinary proteomics as exemplary case.","authors":"De-Wei An, Yu-Ling Yu, Dries S Martens, Agnieszka Latosinska, Zhen-Yu Zhang, Harald Mischak, Tim S Nawrot, Jan A Staessen","doi":"10.1002/mas.21849","DOIUrl":"https://doi.org/10.1002/mas.21849","url":null,"abstract":"With urinary proteomics profiling (UPP) as exemplary omics technology, this review describes a workflow for the analysis of omics data in large study populations. The proposed workflow includes: (i) planning omics studies and sample size considerations; (ii) preparing the data for analysis; (iii) preprocessing the UPP data; (iv) the basic statistical steps required for data curation; (v) the selection of covariables; (vi) relating continuously distributed or categorical outcomes to a series of single markers (e.g., sequenced urinary peptide fragments identifying the parental proteins); (vii) showing the added diagnostic or prognostic value of the UPP markers over and beyond classical risk factors, and (viii) pathway analysis to identify targets for personalized intervention in disease prevention or treatment. Additionally, two short sections respectively address multiomics studies and machine learning. In conclusion, the analysis of adverse health outcomes in relation to omics biomarkers rests on the same statistical principle as any other data collected in large population or patient cohorts. The large number of biomarkers, which have to be considered simultaneously requires planning ahead how the study database will be structured and curated, imported in statistical software packages, analysis results will be triaged for clinical relevance, and presented.","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2023-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9466843","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Collision cross-section values, which can be determined using ion mobility experiments, are sensitive to the structures of protein ions and useful for applications to structural biology and biophysics. Protein ions with different charge states can exhibit very different collision cross-section values, but a comprehensive understanding of this relationship remains elusive. Here, we review cation-to-anion, proton-transfer reactions (CAPTR), a method for generating a series of charge-reduced protein cations by reacting quadrupole-selected cations with even-electron monoanions. The resulting CAPTR products are analyzed using a combination of ion mobility, mass spectrometry, and collisional activation. We compare CAPTR to other charge-manipulation strategies and review the results of various CAPTR-based experiments, exploring their contribution to a deeper understanding of the relationship between protein ion structure and charge state.
{"title":"Effects of charge on protein ion structure: Lessons from cation-to-anion, proton-transfer reactions","authors":"Theresa A. Gozzo, Matthew F. Bush","doi":"10.1002/mas.21847","DOIUrl":"10.1002/mas.21847","url":null,"abstract":"<p>Collision cross-section values, which can be determined using ion mobility experiments, are sensitive to the structures of protein ions and useful for applications to structural biology and biophysics. Protein ions with different charge states can exhibit very different collision cross-section values, but a comprehensive understanding of this relationship remains elusive. Here, we review cation-to-anion, proton-transfer reactions (CAPTR), a method for generating a series of charge-reduced protein cations by reacting quadrupole-selected cations with even-electron monoanions. The resulting CAPTR products are analyzed using a combination of ion mobility, mass spectrometry, and collisional activation. We compare CAPTR to other charge-manipulation strategies and review the results of various CAPTR-based experiments, exploring their contribution to a deeper understanding of the relationship between protein ion structure and charge state.</p>","PeriodicalId":206,"journal":{"name":"Mass Spectrometry Reviews","volume":null,"pages":null},"PeriodicalIF":6.6,"publicationDate":"2023-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9394055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}