Weighting in LCA Based on Ecotaxes - Development of a Mid-point Method and Experiences from Case Studies

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DOI: http://dx.doi.org/10.1065/lca2006.04.015

Goal, Scope and Background

The weighting phase in Life Cycle Assessment (LCA) is and has always been a controversial issue, partly because this element requires the incorporation of social, political and ethical values. Despite the controversies, weighting is widely used in practise. In this paper we will present an approach for monetisation of environmental impacts which is based on the consistent use of ecotaxes and fees in Sweden as a basis for the economic values. The idea behind this approach is that taxes and fees are expressions of the values society places on resource uses and emissions. An underlying assumption for this is that the decisions taken by policy-makers are reflecting societal values thus reflecting a positive view of representative democracy.

Methods

In the method a number of different ecotaxes are used. In many cases they can directly be used as valuation weighting factors, an example is the CO2-tax that can be used as a valuation of CO2-emissions. In some cases, a calculation has to be made in order to derive a weighting factor. An example of this is the tax on nitrogen fertilisers which can be recalculated to an emission of nitrogen which can be used as a weighting factor for nitrogen emissions. The valuation weighting factors can be connected to characterisation methods in the normal LCA practise. We have often used the Ecotax method in parallel to other weighting methods such as the Ecoindicator and EPS methods and the results are compared.

Results and Discussion

A new set of weighting factors has been developed which has been used in case studies. It is interesting to note that the Ecotax method is able to identify different environmental problems as the most important ones in different case studies. In some cases, the Ecotax method has identified some interventions as the most important ones which lack weighting factors in other weighting methods. The midpoint-endpoint debate in the LCA literature has often centred on different types of uncertainties. Sometimes it is claimed that an advantage with having an endpoint approach is that the weighting would be easier and less uncertain. Here we are however suggesting a mid-point weighting method that we claim are no less uncertain than other often used weighting methods based on a damage assessment. This paper can therefore be seen as a discussion paper also in the midpoint-endpoint debate.

Conclusion and Recommendation

The Ecotax method is ready to use. It should be further updated and developed as taxes are changed and new characterisation methods are developed. The method is not only relevant for LCA but also for other environmental systems analysis. The Ecotax method has also been used as a valuation method for Cost-Benefit Analysis (CBA), Life Cycle Costing (LCC) and within the context of a Strategic Environmental Assessment (SEA).

     

Support for Sustainable Development Policy Decisions A Case Study from Highway Maintenance

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http://dx.doi.org/10.1065/lca2006.04.009

Goal, Scope and Method

logy. This paper describes a case study carried out as part of a wider programme to provide support for environmental decision-making in the highway maintenance programme of a local government body: Surrey County Council (SCC). UK local authorities are required to demonstrate that sustainable development principles are addressed in service provision, by improving environmental, economic or social wellbeing and improving public consultation. A methodological approach was developed to meet these requirements by using life cycle assessment (LCA) and multi-criteria decision analysis (MCDA) through the process of decision conferencing.

Results

In projects requiring strategic decisions, difficulties arise in identifying relevant sustainable development criteria and in evaluating maintenance options against these criteria where the context for decision-making is complex and characterised by uncertainty, where multiple public policy objectives compete and a number of decision-makers and key players are affected by the outcome. Clearly, a structured process is needed to engage such stakeholders in the decision process, utilising quantitative and qualitative information. The approach described proved to be capable of fulfilling these requirements.

Conclusions

and Recommendations. The approach of combining LCA with MCDA through decision conferencing is capable of further development to support other strategic decision-making activities. However, this illustrative case study has revealed a need for methodological developments in LCA for local, project-level decisions.

     

Notions on the Design and Use of an Ideal Regional or Global LCA Database

Goal, Scope and Background

More and more national and regional life cycle assessment (LCA) databases are being established satisfying the increasing demand on LCA in policy making (e.g. Integrated Product Policy, IPP) and in industry. In order to create harmonised datasets in such unified databases, a common understanding and common rules are required. This paper describes major requirements on the way towards an ideal national background LCA database in terms of co-operation, but also in terms of life cycle inventory analysis (LCI) and impact assessment (LCIA) methodology.

Methods

A classification of disputed methodological issues is made according to their consensus potential. In LCI, three main areas of dissent are identified where consensus seems hardly possible, namely system modelling (consequential versus attributional), allocation (including recycling) and reporting (transparency and progressiveness). In LCIA the time aspect is added to the well-known value judgements of the weighting step.

Results and Discussions

It is concluded that LCA methodology should rather allow for plurality than to urge harmonisation in any case. A series of questions is proposed to identify the most appropriate content of the LCA background database or the most appropriate LCI dataset. The questions help to identify the best suited approach in modelling the product system in general and multioutput and recycling processes in particular. They additionally help to clarify the position with regard to time preferences in LCIA. Intentionally, the answers to these questions are not attributed to particular goal and scope definitions, although some recommendations and clarifying explanations are provided.

Recommendations and Perspective

It is concluded that there is not one single ideal background database content. Value judgements are also present in LCI modelling and require pluralistic solutions; solutions possibly based on the same primary data. It is recommended to focus the methodological discussion on aspects where consensus is within reach, sensible and of added value for all parties.

     

Human and Ecological Life Cycle Tools for the Integrated Assessment of Systems (HELIAS)

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DOI: http://dx.doi.org/10.1065/lca2006.04.008

Goal, Scope and Background

CML has contributed to the development of life cycle decision support tools, particularly Substance / Material Flow Analysis (SFA respectively MFA) and Life Cycle Assessment (LCA). Ever since these tools emerged there have been discussions on how these tools relate to each other, and how they relate to more traditional tools. Remarkably little, however, has been published on these relationships from an empirical side: which combinations of tools have actually been used, and what is the added value of combining tools in practical case studies. In this paper, we report on CML's experience in this field by presenting a number of case studies with their related research questions, for which different tools were deployed.

Methods

Three case studies are discussed: 1) Waste water treatment: various options for waste water treatment have been assessed on their eco-efficiency, using SFA to comment on the influence of these options on the flows of certain substances in the water system of a geographical area and a combination of LCA and life cycle costing (LCC) to assess the life-cycle impacts and costs of these options; 2) Prioritization of environmental policy measures: A methodology has been developed to prioritize environmental policy measures and investments within companies based on both the environmental impacts and the costs of these measures; and 3) Environmental weighting of materials: to add an environmental dimension to standard MFA accounts, materials were weighted with cradle-to-grave impact factors based on LCA data and impact assessment factors.

Results and Discussion

For each of these cases, the research questions at stake, the tools applied, the results and the added value, limitations and problems of combining the tools are reported.

Conclusions

and Perspective. Based on these experiences, it is concluded that using several tools to address a complicated problem is not only a theoretical proposal, but also something that has been applied successfully in a variety of practical situations. Furthermore, using several tools in combination does not necessarily lead to an increased information supply to decisionmakers. Instead, it may contribute to the comprehensibility and ease of interpretation of the information that would have been provided by using a single tool. Finally, it is concluded that there is not one generally valid protocol for which tools to use for which question. The essential idea of using a combination of tools is exactly the fact that research questions are not simple by nature and cannot be generalized into protocols.

     

Happiness and Sustainable Consumption: Psychological and physical rebound effects at work in a tool for sustainable design

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DOI: http://dx.doi.org/10.1065/lca2006.04.018

Goal, Scope and Background

Life cycle assessment has emerged into a useful tool to assess and potentially reduce the environmental impacts per functional unit. This has contributed to increase eco-efficiency but not necessarily to decrease absolute pollution per capita. The number of functional units is increasing and new functions add to the impacts of consumption. Despite the attempts to use different levels of definitions for the functional unit and applying LCA in the field of lifestyle studies there has been little success to grasp the consumption side of sustainable production and consumption. This contribution aims to tackle the consumption side by at least two extensions: the function of products, services, and activities is assessed with a multi-attribute need function and the propensity to cause both psychological and physical rebound effects are considered in the design phase.

Methods

We develop a checklist approach with an evaluation and assessment table. The elements of the checklist are rooted in a number of independent fields of science: needs matrix, happiness enhancing factors, a number of limiting factors that can cause rebound effects, and streamlined LCA.

Results and Conclusion

For illustration purposes we comparatively evaluate gardening, having a dog, a weekend house, and starting yoga classes and show that the new analysis framework is able to make transparent and operable the inclusion of a number of additional factors that remained so far implicit or neglected. The additional factors considered can be grouped into factors that may cause rebound effects through psychological or physical mechanisms. The assessment table combines the degree of satisfying needs and enhancing happiness in a psychological rebound score. The physical rebound score considers six factors that may constrain consumption: Costs, time, space, other scarce resources, information, and skills. This allows predicting the potential for rebound effects that would increase total impacts from consumption. In addition, it gives also a handle on how to use the knowledge on rebound effects to not only reduce the impacts of the product or activity at hand but also reducing other consumption that in turn might have adverse impacts.

Recommendation and Perspective

Many assumptions in selecting and quantifying the additional factors and the final assessment procedure remain conceptual and therefore provisional. This contribution opens new avenues of investigations that need both further refinements of the theories and empirical evidence. Consumerism and materialism has undermined much of the success stories of improved eco-efficiency and LCA. We suggest using some of the very same psychological and physical mechanisms to foster sustainable consumption.

     

The Integration of Economic and Social Aspects in Life Cycle Impact Assessment

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DOI: http://dx.doi.org/10.1065/lca2006.04.016

Goal, Scope and Background

Although both cost-benefit analysis (CBA) and life cycle assessment (LCA) have developed from engineering practice, and have the same objective of a holistic ex-ante assessment of human activities, the techniques have until recently developed in relative isolation. This has resulted in a situation where much can be gained from an integration of the strong aspects of each technique. Such integration is now being prompted by the more widespread use of both CBA and LCA on the global arena, where also the issues of social responsibility are now in focus. Increasing availability of data on both biophysical and social impacts now allow the development of a truly holistic, quantitative environmental assessment technique that integrates economic, biophysical and social impact pathways in a structured and consistent way. The concept of impact pathways, linking biophysical and economic inventory results via midpoint impact indicators to final damage indicators, is well described in the LCA and CBA literature. Therefore, this paper places specific emphasis on how social aspects can be integrated in LCA.

Methods

and Results. With a starting point in the conceptual structure and approach of life cycle impact assessment (LCIA), as developed by Helias Udo de Haes and the SETAC/UNEP Life Cycle Initiative, the paper identifies six damage categories under the general heading of human life and well-being. The paper proposes a comprehensive set of indicators, with units of measurement, and a first estimate of global normalisation values, based on incidence or prevalence data from statistical sources and severity scores from health state analogues. Examples are provided of impact chains linking social inventory indicators to impacts on both human well-being and productivity.

Recommendation and Perspective

It is suggested that human well-being measured in QALYs (Quality Adjusted Life Years) may provide an attractive single-score alternative to direct monetarisation.

     

Normalisation and weighting in life cycle assessment: <Emphasis Type="Italic">quo vadis</Emphasis>?

Purpose

Building on the rhetoric question “quo vadis?” (literally “Where are you going?”), this article critically investigates the state of the art of normalisation and weighting approaches within life cycle assessment. It aims at identifying purposes, current practises, pros and cons, as well as research gaps in normalisation and weighting. Based on this information, the article wants to provide guidance to developers and practitioners. The underlying work was conducted under the umbrella of the UNEP-SETAC Life Cycle Initiative, Task Force on Cross-Cutting issues in life cycle impact assessment (LCIA).

Methods

The empirical work consisted in (i) an online survey to investigate the perception of the LCA community regarding the scientific quality and current practice concerning normalisation and weighting; (ii) a classification followed by systematic expert-based assessment of existing methods for normalisation and weighting according to a set of five criteria: scientific robustness, documentation, coverage, uncertainty and complexity.

Results and discussion

The survey results showed that normalised results and weighting scores are perceived as relevant for decision-making, but further development is needed to improve uncertainty and robustness. The classification and systematic assessment of methods allowed for the identification of specific advantages and limitations.

Conclusions

Based on the results, recommendations are provided to practitioners that desire to apply normalisation and weighting as well as to developers of the underlying methods.

     

Optimization of fecal sample preparation for untargeted LC-HRMS based metabolomics

Introduction

Collecting feces is easy. It offers direct outcome to endogenous and microbial metabolites.

Objectives

In a context of lack of consensus about fecal sample preparation, especially in animal species, we developed a robust protocol allowing untargeted LC-HRMS fingerprinting.

Methods

The conditions of extraction (quantity, preparation, solvents, dilutions) were investigated in bovine feces.

Results

A rapid and simple protocol involving feces extraction with methanol (1/3, M/V) followed by centrifugation and a step filtration (10 kDa) was developed.

Conclusion

The workflow generated repeatable and informative fingerprints for robust metabolome characterization.

     

Including Human Health Damages due to Road Traffic in Life Cycle Assessment of Dwellings

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DOI: http://dx.doi.org/10.1065/lca2006.04.013

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Goal, Scope and background. Methodologies based on life cycle assessment have been developed to calculate the environmental impact of dwellings. Human health damages due to exposure of occupants to substances and noise emitted by road traffic are not included in these methodologies. In this study, a methodology has been developed to calculate damages to human health of occupants caused by substances and noise emitted by neighbourhood car traffic. The goal of this study is to assess the influence of the location of the dwelling on the health of the occupants, compared to the damage to human health associated with the rest of the life cycle of that dwelling.

Methods

Fate, exposure and human health effects were addressed in the calculation procedure. The methodology takes into account road traffic noise and four hazardous substances emitted by cars. Chemical fate factors were calculated with an outdoor exposure model for traffic pollutants, air entrance rates and indoor intake fractions. Fate factors for noise were based on noise levels generated by traffic. Effect factors for substances were based on unit risk factors and extrapolated dose-effect relationships. Effect factors for noise were based on linear relationships between noise level changes and health effects, while taking into account threshold values for noise levels for negative impacts. Damage factors were calculated on the basis of disability adjusted life years (DALYs). Human health damage scores for changes in traffic situations have been calculated for differences in three traffic scenarios in residential areas and for the Dutch reference dwellings.

Results and Discussion

For the Dutch reference dwelling and the traffic situations considered and taking into account noise, particulate matter (PM10), sulphur dioxide, benzene and benzo[ a]pyrene, communication disturbances and sleep disturbances due to noise and health effects of PM10 appear to be dominant in the total damage to human health of occupants caused by neighbourhood car traffic. A sensitivity analysis has shown that a reduction of the car and truck density and of the distance of the façade of the dwellings to the road axis has the largest positive effect on the human health of the occupants, and that a decrease of speed by traffic impediments has only a marginal or even a negative effect. Differences in overall indoor health damage due to different traffic scenarios may be 1.5 to 2 times

Conclusion

Within the limitations of this study, damages to human health of occupants due to indoor exposure to road traffic noise and pollutants appear to be in the same order of magnitude when compared with damages associated with the life cycle of dwellings. This emphasizes the importance to include the location of dwellings in the life cycle assessment of the dwelling.

     

Spatial Differentiation in the Characterisation of Photochemical Ozone Formation: The EDIP2003 Methodology

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DOI: http://dx.doi.org/10.1065/lca2006.04.014

Background, Aims and Scope

In the life cycle of a product, emissions take place at many different locations. The location of the source and its surrounding conditions influence the fate of the emitted pollutant and the subsequent exposure it causes. This source of variation is normally neglected in Life Cycle Impact Assessment (LCIA), although it is well known that the impacts predicted by site-generic LCIA in some cases differ significantly from the actual impacts. Environmental impacts of photochemical ozone (ground-level ozone) depend on parameters with a considerable geographical variability (like emission patterns and population densities). A spatially differentiated characterisation model thus seems relevant.

Methods

and Results. The European RAINS model is applied for calculation of site-dependent characterisation factors for Non-Methane Volatile Organic Compounds (NMVOCs) and nitrogen oxides (NOx) for 41 countries or regions within Europe, and compatible characterisation factors for carbon monoxide (CO) are developed based on expert judgement. These factors are presented for three emission years (1990, 1995 and 2010), and they address human health impacts and vegetation impacts in two separate impacts categories, derived from AOT40 and AOT60 values respectively. Compatible site-generic characterisation factors for NMVOC, NOx, CO and methane (CH4) are calculated as emission-weighted European averages to be applied on emissions for which the location is unknown. The site-generic and site-dependent characterisation factors are part of the EDIP2003 LCIA methodology. The factors are applied in a specific case study, and it is demonstrated how the inclusion of spatial differentiation may alter the results of the photochemical ozone characterisation of life cycle impact assessment.

Discussion

and Conclusions. Compared to traditional midpoint characterisation modelling, this novel approach is spatially resolved and comprises a larger part of the cause-effect chain including exposure assessment and exceeding of threshold values. This positions it closer to endpoint modelling and makes the results easier to interpret. In addition, the developed model allows inclusion of the contributions from NOx, which are ne- glected when applying the traditional approaches based on Photochemical Ozone Creation Potentials (POCPs). The variation in site-dependent characterisation factors is far larger than the variation in POCP factors. It thus seems more important to represent the spatially determined variation in exposure than the difference in POCP among the substances.

     

A lost opportunity for science: journals promote data sharing in metabolomics but do not enforce it

Introduction

Data sharing is being increasingly required by journals and has been heralded as a solution to the ‘replication crisis’.

Objectives

(i) Review data sharing policies of journals publishing the most metabolomics papers associated with open data and (ii) compare these journals’ policies to those that publish the most metabolomics papers.

Methods

A PubMed search was used to identify metabolomics papers. Metabolomics data repositories were manually searched for linked publications.

Results

Journals that support data sharing are not necessarily those with the most papers associated to open metabolomics data.

Conclusion

Further efforts are required to improve data sharing in metabolomics.

     

Comments on “unravelling community assemblages through multi-element stoichiometry in plant leaves and roots across primary successional stages in a glacier retreat area” by Jiang <Emphasis Type="Italic">et al.</Emphasis>

Aims

We examined novel ways of non-destructively measuring root weight, plant growth and water use efficiencies to improve the detection of treatment effects in plant phenotyping in pot culture.

Method

Two genotypes each of maize, sunflower and soybean were grown in 4 L ANOVApot®s in the Twinpot Water Management System (TWMS) of a constant water table. Measurement of pot weights and pot water losses (weekly and by drip rate) over time allowed the derivation of plant biomass gain and Water Use Efficiences (WUE). The destructive harvest at 31 days provided weights of plant parts and derived estimates of fresh root weight without physical recovery.

Results

Derived estimates of whole plant biomass were highly correlated with harvested whole plant dry weights (r?=?0.97) and fresh shoot weights (r?=?0.99), while estimates of non-recovered fresh root weights were highly correlated with harvested shoot fresh weights (r?=?0.86) and recovered root fresh weights (r?=?0.85). WUEs based on actual water loss and drop counts varied significantly across species and between maize cultivars.

Conclusions

Constant water table plant culture in pots allows measures of roots without physical recovery, in situ crop growth and WUEs based on water losses and drip rates.

     

Success of tumorsphere isolation from WHO grade IV gliomas does not correlate with the weight of fresh tumor specimens: an immunohistochemical characterization of tumorsphere differentiation

Background

A trend of stage-by-stage increase in tumorsphere (TS) formation from glioma samples has been reported. Despite this trend, not all surgical specimens give rise to TSs, even World Health Organization (WHO) grade IV gliomas. Furthermore, it has been reported that differences in overall survival of primary glioblastoma patients depends on the propensity of their tumors to form TSs. However, the weights of fresh specimens vary from one surgical isolate to the next.

Methods

Accordingly, we evaluated the relationship between the weights of surgical specimens in WHO grade IV gliomas with the capacity to isolate TSs. Thirty-five fresh WHO grade IV glioma specimens were separated into two groups, based on whether they were positive or negative for TS isolation, and the relationship between TS isolation and weight of surgical specimens was assessed.

Results

We observed no significant difference in the weights of surgical samples in the two groups, and found that the optimal weight of specimens for TSs isolation was 500 mg.

Conclusion

Thus, contrary to our expectations, the ability to isolate TSs from WHO grade IV glioma specimens was not related to the weight of fresh specimens.

     

Pseudo current density maps of electrophysiological heart,nerve or brain function and their physical basis

Background

In recent years the visualization of biomagnetic measurement data by so-called pseudo current density maps or Hosaka-Cohen (HC) transformations became popular.

Methods

The physical basis of these intuitive maps is clarified by means of analytically solvable problems.

Results

Examples in magnetocardiography, magnetoencephalography and magnetoneurography demonstrate the usefulness of this method.

Conclusion

Hardware realizations of the HC-transformation and some similar transformations are discussed which could advantageously support cross-platform comparability of biomagnetic measurements.

     

Customized scoring and weighting approaches for quantifying and aggregating results in social life cycle impact assessment

Purpose

In social life cycle assessment (SLCA), to measure the social performance, it is necessary to consider the subcategory indicators related to each stakeholder dimension, such as workers, local community, society, consumers and value chain participants. Current methods in SLCA scientific literature consider a standard arbitrary linear score set to translate qualitative performances into a quantitative assessment for all subcategory indicators, i.e., it translate a A, B, C, D scoring into a 4, 3, 2, 1 ordinal scale. This assumption does not cover the complexity of the subcategory indicators in the social life cycle assessment phase. The aim of this paper is to set out a customized scoring and weighting approach for impact assessment in SLCA beyond the assumption of arbitrary linearity and equal weighting.

Methods

This method overcomes the linearity assumption and develops specific value functions for each subcategory indicator and an approach to establish the weighting factors between the indicators for each social dimension (workers, local community, and society). The value function and weighting factors are based on the considered opinions of SLCA experts in Québec.

Results and discussion

The results show that value functions with different shapes used to score the performance of the product within each subcategory indicator influence SLCA results and have the potential to reverse the conclusions. The customized score is more realistic than the linear score because it can better capture the complexity of the subcategory indicators based on SLCA expert judgment.

Conclusions

Our approach addresses a methodological weakness of the impact assessment phase of SLCA through a more representative performance of the potential social impacts based on the judgment of the SLCA expert rather than a simplified assumption of linearity and equal weighting among indicators. This approach may be applied to all types of product systems.

Recommendations

The value functions and weighting factors cannot be generalized for all cases and the proposed approach must be adapted for each study. We stopped at the aggregation of the subcategory indicators based on expert judgment at the stakeholder level. If a complete aggregation in a single score is required, we recommend developing a framework that accounts for the value judgment of the decision-maker rather than the SLCA expert.

     

Untargeted metabolomics suffers from incomplete raw data processing

Introduction

Untargeted metabolomics is a powerful tool for biological discoveries. To analyze the complex raw data, significant advances in computational approaches have been made, yet it is not clear how exhaustive and reliable the data analysis results are.

Objectives

Assessment of the quality of raw data processing in untargeted metabolomics.

Methods

Five published untargeted metabolomics studies, were reanalyzed.

Results

Omissions of at least 50 relevant compounds from the original results as well as examples of representative mistakes were reported for each study.

Conclusion

Incomplete raw data processing shows unexplored potential of current and legacy data.

     

KniMet: a pipeline for the processing of chromatography–mass spectrometry metabolomics data

Introduction

Data processing is one of the biggest problems in metabolomics, given the high number of samples analyzed and the need of multiple software packages for each step of the processing workflow.

Objectives

Merge in the same platform the steps required for metabolomics data processing.

Methods

KniMet is a workflow for the processing of mass spectrometry-metabolomics data based on the KNIME Analytics platform.

Results

The approach includes key steps to follow in metabolomics data processing: feature filtering, missing value imputation, normalization, batch correction and annotation.

Conclusion

KniMet provides the user with a local, modular and customizable workflow for the processing of both GC–MS and LC–MS open profiling data.

     

Metabolomic profiling of maternal hair suggests rapid development of intrahepatic cholestasis of pregnancy

Introduction

Intrahepatic cholestasis of pregnancy (ICP) is a common maternal liver disease; development can result in devastating consequences, including sudden fetal death and stillbirth. Currently, recognition of ICP only occurs following onset of clinical symptoms.

Objective

Investigate the maternal hair metabolome for predictive biomarkers of ICP.

Methods

The maternal hair metabolome (gestational age of sampling between 17 and 41 weeks) of 38 Chinese women with ICP and 46 pregnant controls was analysed using gas chromatography–mass spectrometry.

Results

Of 105 metabolites detected in hair, none were significantly associated with ICP.

Conclusion

Hair samples represent accumulative environmental exposure over time. Samples collected at the onset of ICP did not reveal any metabolic shifts, suggesting rapid development of the disease.

     

MIDAS-G: a computational platform for investigating fragmentation rules of tandem mass spectrometry in metabolomics

Introduction

Tandem mass spectrometry (MS/MS) has been widely used for identifying metabolites in many areas. However, computationally identifying metabolites from MS/MS data is challenging due to the unknown of fragmentation rules, which determine the precedence of chemical bond dissociation. Although this problem has been tackled by different ways, the lack of computational tools to flexibly represent adjacent structures of chemical bonds is still a long-term bottleneck for studying fragmentation rules.

Objectives

This study aimed to develop computational methods for investigating fragmentation rules by analyzing annotated MS/MS data.

Methods

We implemented a computational platform, MIDAS-G, for investigating fragmentation rules. MIDAS-G processes a metabolite as a simple graph and uses graph grammars to recognize specific chemical bonds and their adjacent structures. We can apply MIDAS-G to investigate fragmentation rules by adjusting bond weights in the scoring model of the metabolite identification tool and comparing metabolite identification performances.

Results

We used MIDAS-G to investigate four bond types on real annotated MS/MS data in experiments. The experimental results matched data collected from wet labs and literature. The effectiveness of MIDAS-G was confirmed.

Conclusion

We developed a computational platform for investigating fragmentation rules of tandem mass spectrometry. This platform is freely available for download.