submission checklist for journal of chemical & engineering data · 2018. 10. 18. · submission...

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Submission Checklist for Journal of Chemical & Engineering Data For complete details, see the Author Guidelines Before submitting your manuscript, check your submission for the items listed below. Make sure to meet specific requirements for experimental and molecular modeling submissions to JCED. Title Is the manuscript title sufficiently specific that readers will know what is being measured or simulated? Good Example: Vapor-Liquid Equilibria for Ternary Mixtures of Propan-2-ol, Propan-2-yl Acetate, and Dimethyl Sulfoxide at 101.3 kPa Bad Example: Experimental and Computational Studies of Mixtures of Acetone and Chloroform Abstract Does the abstract clearly identify the chemical systems investigated, properties or phase equilibria studied, experimental and/or computational approaches used, and summarize the results? Data Are S.I units used throughout the text? Are the system(s) and state point(s) clearly identified? (e.g. T and P) Are the compositions reported in appropriate units? (Note: Molarities, ppm, normality, and loadings are not allowed.) If the manuscript reports experimental phase equilibrium data, have the specific guidelines for this type of experimental data been met? (see Guidelines for Reporting of Solubility Data [PDF] and Guidelines for Reporting of Adsorption Data [PDF]) Literature Comparison Has a search been performed for previously published experimental data (e.g., Thermolit) and computational data? Are comparisons made between new data reported in the manuscript and previously reported data? (Note: Comparisons should be made for systems and sub-systems; i.e. if reporting ternary LLE data, compare the binary LLE values as well). Are deviations from literature values shown as deviation plots? We encourage this comparison by plotting the difference between the new data and the literature values in either the manuscript or Supporting Information. Molecular Modeling and Simulation [PDF] If commercial or widely-distributed open-source software is used, is the specific version identified and are key references provided? If in-house software is used, are key references demonstrating performance/validity provided? Are all computational algorithms and methods described in sufficient detail to allow calculations to be reproduced, and appropriate references provided? Are parameters for force fields and/or details of electronic structure methods given explicitly (not simply referencing values from other sources)? (Note: These can be reported in the Supporting Information.) 1 of 2

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Page 1: Submission Checklist for Journal of Chemical & Engineering Data · 2018. 10. 18. · Submission Checklist for Journal of Chemical & Engineering Data For complete details, see the

Submission Checklist for Journal of Chemical & Engineering Data

For complete details, see the Author Guidelines

Before submitting your manuscript, check your submission for the items listed below. Make sure

to meet specific requirements for experimental and molecular modeling submissions to JCED.

Title

☐ Is the manuscript title sufficiently specific that readers will know what is being measured or simulated?Good Example: Vapor-Liquid Equilibria for Ternary Mixtures of Propan-2-ol, Propan-2-yl Acetate, and

Dimethyl Sulfoxide at 101.3 kPa Bad Example: Experimental and Computational Studies of Mixtures of Acetone and Chloroform

Abstract☐ Does the abstract clearly identify the chemical systems investigated, properties or phase equilibria studied,

experimental and/or computational approaches used, and summarize the results?

Data

☐ Are S.I units used throughout the text?Are the system(s) and state point(s) clearly identified? (e.g. T and P)

☐ Are the compositions reported in appropriate units? (Note: Molarities, ppm, normality, and loadings are notallowed.)

☐ If the manuscript reports experimental phase equilibrium data, have the specific guidelines for this type ofexperimental data been met? (see Guidelines for Reporting of Solubility Data [PDF] and Guidelines forReporting of Adsorption Data [PDF])

Literature Comparison

☐ Has a search been performed for previously published experimental data (e.g., Thermolit) andcomputational data? Are comparisons made between new data reported in the manuscript and previouslyreported data?(Note: Comparisons should be made for systems and sub-systems; i.e. if reporting ternary LLE data,compare the binary LLE values as well).

☐ Are deviations from literature values shown as deviation plots? We encourage this comparison by plottingthe difference between the new data and the literature values in either the manuscript or SupportingInformation.

Molecular Modeling and Simulation [PDF]

☐ If commercial or widely-distributed open-source software is used, is the specific version identified and arekey references provided?

☐ If in-house software is used, are key references demonstrating performance/validity provided?☐ Are all computational algorithms and methods described in sufficient detail to allow calculations to be

reproduced, and appropriate references provided?☐ Are parameters for force fields and/or details of electronic structure methods given explicitly (not simply

referencing values from other sources)? (Note: These can be reported in the Supporting Information.)

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Page 2: Submission Checklist for Journal of Chemical & Engineering Data · 2018. 10. 18. · Submission Checklist for Journal of Chemical & Engineering Data For complete details, see the

Uncertainty☐ Are statistical and method uncertainties provided? Are means for their calculation/estimation specified? (Note:

For experimental data, uncertainties need to be provided for both measured values (e.g. viscosity) and for fixedvariables (e.g. T and P)). More information on uncertainties can be found in this section of the Author Guidelines.

☐ Is the type of uncertainty well defined? Report either standard uncertainty, u; or expanded uncertainty with thelevel of confidence specified, U (e.g. with a 95% confidence level). Both absolute (u, U) and relative (ur, Ur)uncertainties are acceptable.

☐ Is the impact of sample purity on the uncertainties reported? (e.g. the instrument uncertainty of a vibrating tubedensitometer may be 0.00005 g/cm3, but the actual uncertainty is much greater if the sample is only 98% pure)

☐ Have appropriate measurements of a reference system been performed and reported to verify reporteduncertainties and to confirm the reliability of the apparatus or software? A reference system is one whose valueshave been measured and reported by numerous other researchers.

☐ Are uncertainties included in tabular form in each table with all reported data? Uncertainties can be given as afootnote for each table.

Graphics and Tables

☐ Does the main manuscript contain tables of all of the primary experimental or computational data? In cases where the data are excessively large, they can be moved to the Supporting Information.

☐ Is a table of chemicals used included? Sample Tables should include identification, source of the chemicals, purification methods used, and the final sample purity. For chemical identification, are IUPAC systematic names provided? Are CAS registry numbers and/or 2D chemical structures for all chemicals used included? (A minimum of two identifiers are required for each compound.)

☐ Are all symbols in each table defined in the table or table caption?☐ Are the number and type of phases present clearly defined in the table? (e.g. two phases – one vapor and one

liquid)☐ Are the state point(s) defined in each table? (e.g. T and P)

Table of Contents Graphic

☐ Is a Table of Contents (TOC) Graphic provided?

References

☐ Do the references adhere to correct journal style, with journal abbreviation according to CASSI, properpunctuation and arrangement, etc.?

Example: Eggimann, B. L.; Sun, Y.; DeJaco, R. F.; Singh, R.; Ahsan, M.; Josephson, T. R.; Siepmann, J. I. Assessing the Quality of Molecular Simulations for Vapor-Liquid Equilibria: An Antalysis of the TraPPE Database. J. Chem. Eng. Data 2020, 65, 1330-1344.

Supporting Information

☐ Is the Supporting Information (SI) for Publication and Supporting Information for Review Only, if needed,uploaded as separate files and not placed directly in the manuscript?

Permission to Re-Use Previously Published Material

☐ Has written permission been obtained for all content and graphics for which the authors or ACS do not owncopyright?

Funder Reporting☐ Have ALL sources of funding for ALL authors been listed in BOTH the FundRef tool in ACS Paragon Plus and in your

manuscript? See Funder Reporting and Policies.

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