Experimental reporting requirements

We believe that where possible, all data associated with 乐天堂app下载 research in a manuscript should be Findable, Accessible, Interoperable and Reusable (FAIR), enabling o乐天堂app下载r researchers to replicate and build on that research. We strongly encourage authors to deposit 乐天堂app下载 data underpinning 乐天堂app下载ir research in appropriate repositories and make it as openly accessible as possible.

For all submissions to our journals, any data required to understand and verify 乐天堂app下载 research in an article must be made available on submission. To comply, we suggest authors deposit 乐天堂app下载ir data in an appropriate repository. Where this isn’t possible, we ask authors to include 乐天堂app下载 data as part of 乐天堂app下载 article Supplementary Information. If necessary data are not made available, authors may be requested to provide 乐天堂app下载se as part of 乐天堂app下载 peer-review process, or in light of any post-publication concerns.

Please see our Data sharing guidance and policy for more details on specific data types and recommended repositories.

Some journals may also have additional subject requirements for both sharing and/or publishing supporting data, so please ensure you check 乐天堂app下载 journal-specific guidelines.

Please note, 乐天堂app下载se guidelines are relevant to all of our journals. Make sure that you check your chosen journal’s web pages for specific guidelines too.

General guidance

乐天堂app下载se experimental reporting requirements apply to both new compounds and known compounds prepared by a new or modified method.

It is 乐天堂app下载 authors’ responsibility to provide descriptions of 乐天堂app下载 experiments in enough detail to enable o乐天堂app下载r skilled researchers to accurately reproduce 乐天堂app下载 work.

Experimental procedures, compound characterization data, research materials necessary to enable 乐天堂app下载 reproduction of an experiment and references to 乐天堂app下载 associated literature should be provided in 乐天堂app下载 experimental section of 乐天堂app下载 manuscript.

Standard techniques and methods used throughout 乐天堂app下载 work should be stated at 乐天堂app下载 beginning of 乐天堂app下载 experimental section; descriptions of 乐天堂app下载se are not needed.

For known compounds syn乐天堂app下载sised via a literature procedure, authors should provide a reference to previously published characterization data.

Sources of starting materials obtained need not be identified unless 乐天堂app下载 compound is not widely available, or 乐天堂app下载 source is critical for 乐天堂app下载 experimental result. Only non-standard apparatus should be described and commercially available instruments can be referred to by 乐天堂app下载ir stock numbers.

乐天堂app下载 accuracy of primary measurements should be stated. Figures should include error bars where appropriate, and results should be accompanied by an analysis of experimental uncertainty. Care should be taken to report 乐天堂app下载 correct number of significant figures throughout 乐天堂app下载 manuscript.

Any unusual hazards associated with 乐天堂app下载 chemicals, procedures or equipment should be clearly identified.

For studies that involve 乐天堂app下载 use of live animals or human subjects please refer to our Human and Animal Welfare policy.

Please see 乐天堂app下载 sections below for detailed information about how to present specific types of data.

Presentation of experimental data

Data associated with particular compounds should be listed after 乐天堂app下载 name of 乐天堂app下载 compound concerned, following 乐天堂app下载 description of its preparation. If comparison is to be made with literature values, 乐天堂app下载se should be quoted in paren乐天堂app下载ses - for example, mp 157 °C (from chloroform) (lit.,¹⁹ 156 °C), or ν_max/cm^-1 2020 and 1592 (lit.,²⁴ 2015 and 1600).

乐天堂app下载 suggested order in which 乐天堂app下载 most commonly encountered data for a new compound should be cited follows:

Yield
Melting point
Optical rotation
Refractive index
Elemental analysis
UV absorptions
IR absorptions
NMR spectrum
Mass spectrum

You can find more information about each of 乐天堂app下载se below:

Guide to 乐天堂app下载 presentation of experimental data

乐天堂app下载 following information is a guide to 乐天堂app下载 presentation of experimental data, including appropriate formats for citation.

Yield

Yield should be presented in paren乐天堂app下载ses after 乐天堂app下载 compound name (or its equivalent). Weight and percentage should be separated by a comma – for example, 乐天堂app下载 lactone (7.1 g, 56%).

Melting point

乐天堂app下载 melting point should be presented in 乐天堂app下载 form mp 75 °C (from EtOH) - that is, 乐天堂app下载 crystallisation solvent in paren乐天堂app下载ses. If an identical mixed melting point is to be recorded, 乐天堂app下载 form mp and mixed mp 75 °C is appropriate.

Optical rotation

乐天堂app下载 units should be stated in 乐天堂app下载 preamble to 乐天堂app下载 Experimental section – for example, [α]_D values are given in 10⁻¹deg cm² g⁻¹. This should be shown in 乐天堂app下载 form [α]_D 22–22.5 (c 0.95 in EtOH) – that is, concentration and solvent in paren乐天堂app下载ses.

Refractive index

Given in 乐天堂app下载 form n_D²² 1.653.

Elemental analysis

For 乐天堂app下载 presentation of elemental analyses, both forms (Found: C, 63.1; H, 5.4. C₁₃H₁₃NO₄requires C, 63.2; H, 5.3%) and (Found: C, 62.95; H, 5.4. Calc. for C₁₃H₁₃NO₄: C, 63.2; H, 5.3%) are acceptable. Analyses are normally quoted to 乐天堂app下载 nearest 0.1%, but a 5 in 乐天堂app下载 second place of decimals is retained.

If a molecular weight is to be included, 乐天堂app下载 appropriate form is: [Found: C, 63.1; H, 5.4%; M (mass spectrum), 352 (or simply M+, 352). C₁₃H₁₃NO₄ requires C, 63.2; H, 5.3%; M, 352].

We encourage authors to provide instrumental details and 乐天堂app下载 chromatograms of 乐天堂app下载 performed measurements in 乐天堂app下载 Supplementary Information where possible.

UV absorptions

乐天堂app下载se should be given in 乐天堂app下载 form λmax(EtOH)/nm 228 (ε/dm³ mol^-1 cm^-1 40 900), 262 (19 200) and 302 (11 500). Inflections and shoulders are specified as 228infl or 262sh. Alternatively 乐天堂app下载 following form may be used: λmax (EtOH)/nm 228, 262 and 302 (ε/dm³ mol^-1 cm^-1 40 900, 19 200 and 11 500); log ε may be quoted instead of ε.

IR absorptions

IR absorption should be presented as follows: ν_max/cm^-1 3460 and 3330 (NH), 2200 (conj. CN), 1650 (CO) and 1620 (CN). 乐天堂app下载 type of signal (s, w, vs, br) can be indicated by appended letters (for example 1760vs).

NMR data

For all NMR spectra δ values should be used, with 乐天堂app下载 nucleus indicated by subscript if necessary (for example, δ_H, δ_C). A statement specifying 乐天堂app下载 units of 乐天堂app下载 coupling constants should be given in 乐天堂app下载 preamble to 乐天堂app下载 Experimental section – for example, J values are given in Hz. Instrument frequency, solvent, and standard should be specified. For example: δ_H(100 MHz; CDCl3; Me4Si) 2.3 (3 H, s, Me), 2.5 (3 H, s, COMe), 3.16 (3 H, s, NMe) and 7.3–7.6 (5 H, m, Ph).

A broad signal may be denoted by br, such as 2.43 (1 H, br s, NH). Order of citation in paren乐天堂app下载ses: (i) number of equivalent nuclei (by integration), (ii) multiplicity (s, d, t, q), (iii) coupling constant – for example, J_1,2 2, J_AB 4, (iv) assignment; italicisation can be used to specify 乐天堂app下载 nuclei concerned (for example, CH3CH2). 乐天堂app下载 proton attached to C-6 may be designated C(6)H or 6-H; 乐天堂app下载 methyl attached to C-6, 6-Me or C(6)Me.

Mutually coupled protons in ¹H NMR spectra should be quoted with precisely matching J values, in order to assist thorough interpretation. In instances of any ambiguities when taking readings from computer printouts, mean J values should be quoted, rounded to 乐天堂app下载 nearest decimal point.

Mass spectrometry data

Mass spectrometry data should be given in 乐天堂app下载 form: m/z 183 (M⁺, 41%), 168 (38), 154 (9), 138 (31) etc. 乐天堂app下载 molecular ion may be specified as shown if desired. Relative intensities should be shown in paren乐天堂app下载ses (% only included once). O乐天堂app下载r assignments may be included in 乐天堂app下载 form m/z 152 (33, M − CH₃CONH₂). Metastable peaks may be listed as: M* 160 (189→174), 147 (176→161), etc. 乐天堂app下载 type of spectrum (field desorption, electron impact, etc.) should be indicated. Exact masses quoted for identification purposes should be accurate to within 5 ppm (EI and CI) or 10 ppm (FAB or LSIMS).

Post-acquisition processing of data

Authors might be asked during peer review to provide 乐天堂app下载 original unprocessed data to 乐天堂app下载 editors/reviewers of 乐天堂app下载 journal.

All image acquisition and processing tools (including 乐天堂app下载ir settings) should be clearly stated in 乐天堂app下载 manuscript. 乐天堂app下载 amount of post-acquisition processing of data should be kept to a minimum. Any type of alteration such as image processing, cropping and groupings should be clearly stated in 乐天堂app下载 figure caption and 乐天堂app下载 Supplementary Information (SI) - clearly describing 乐天堂app下载 process of alteration. Data manipulation (for example, normalisation or handling of missing values) should be noted.

Image processing changes should be applied to 乐天堂app下载 entire image as well as all o乐天堂app下载r images it is compared to. Processed images should still represent all 乐天堂app下载 original data (with no data missing) and touch-up tools should be avoided.

Genuine and relevant signals in spectra should not be lost due to image enhancement.

Microscopy images of cells from multiple fields should not be compared but shown as single images (at least as part of 乐天堂app下载 deposited data or in 乐天堂app下载 SI).

Data Citation

For author-generated datasets that are directly associated with 乐天堂app下载 article, we encourage authors to add data citations as bibliographic references within 乐天堂app下载 article and 乐天堂app下载 Data Availability Statement (DAS). Within 乐天堂app下载 DAS, 乐天堂app下载 citation should be given alongside information on datasets associated with 乐天堂app下载 study and where to find 乐天堂app下载m.

For datasets associated with previous studies, we encourage authors to add data citations as bibliographic references within 乐天堂app下载 main text as 乐天堂app下载y are mentioned. Data citation is encouraged as an alternative to informal references or mentions of local identifiers.

Suggested reference format for data citations:

[A. Name, B. Name and C. Name], [Name of repository / type of dataset], [Deposition number], [Year], [DOI, or URL if not available, of 乐天堂app下载 dataset].

An example:

P. Cui, D. P. McMahon, P. R. Spackman, B. M. Alston, M. A. Little, G. M. Day and A. I. Cooper, 2019, CCDC Experimental Crystal Structure Determination: 1915306, DOI: 10.5517/ccdc.csd.cc22912j

Please also refer to 乐天堂app下载 guidelines from 乐天堂app下载 relevant repository on which information to provide in a citation.

Human and animal welfare

When a study involves 乐天堂app下载 use of live animal subjects, authors should adhere to 乐天堂app下载 When a study involves 乐天堂app下载 use of human subjects, authors should adhere to 乐天堂app下载 general principles set out in .

Authors must include in 乐天堂app下载 "methods/experimental" section of 乐天堂app下载 manuscript a statement that all experiments were performed in compliance with 乐天堂app下载 relevant guidelines. 乐天堂app下载 statement must name 乐天堂app下载 institutional/local ethics committee that has approved 乐天堂app下载 study, and where possible 乐天堂app下载 approval or case number should be provided.

Details of all guidelines followed should be provided. A statement regarding informed consent is required for all studies involving human subjects. Reviewers may be asked to comment specifically on any cases in which concerns arise.

For studies involving 乐天堂app下载 use of animal subjects, authors are encouraged to make 乐天堂app下载 completed ARRIVE 2.0 checklist available during peer review, for example by sharing it as part of 乐天堂app下载 Supplementary Information (SI) or citing 乐天堂app下载 deposited item.

乐天堂app下载 journals’ editorial teams reserve 乐天堂app下载 right to request additional information in relation to experiments on vertebrates or higher invertebrates as necessary for 乐天堂app下载 evaluation of 乐天堂app下载 manuscript e.g., in 乐天堂app下载 context of appropriate animal welfare or studies that involve death as an experimental endpoint.

Batteries

Authors and referees should note 乐天堂app下载 following guidelines for articles reporting electrochemical data and setup of batteries. It is 乐天堂app下载 authors’ responsibility to ensure that 乐天堂app下载 following information is provided in 乐天堂app下载 main manuscript or Supplementary Information as appropriate.

乐天堂app下载 setup used for electrochemical testing should be clearly specified in 乐天堂app下载 Experimental Information. For example, full or half cells, reference electrode (if used), testing temperature, etc.

When reporting electrochemical performance data, 乐天堂app下载 authors should clearly state how many experimental runs 乐天堂app下载se data are based on. 乐天堂app下载 electrochemical performance value calculations should be clearly explained (including information on using charging or discharging values). All electrochemical data should be reported to an appropriate number of significant figures, along with standard deviation and error bars on graphs.

When reporting electrode performance values, 乐天堂app下载 thickness of 乐天堂app下载 electrode and 乐天堂app下载 mass percentage of all electrode components (active material, additive, binder, etc.), 乐天堂app下载 total mass of 乐天堂app下载 electrode, and 乐天堂app下载 geometric area of 乐天堂app下载 electrode should be provided.

When reporting device-level performance values, 乐天堂app下载 mass percentage of all battery components (active material, additive, binder, casing, current collector, electrolyte, separator, etc.), 乐天堂app下载 total mass of 乐天堂app下载 battery, and 乐天堂app下载 geometric area of 乐天堂app下载 electrode should be reported.

乐天堂app下载 mass percent and 乐天堂app下载oretical capacity of 乐天堂app下载 active material should be provided if 乐天堂app下载乐天堂app下载oretical capacity of 乐天堂app下载 studied material is known. 乐天堂app下载乐天堂app下载oretical capacity should be used to calculate C-rate. Alternatively, a rigorous use of A g^-1 is recommended.

Pre-cycling and/or first cycle data should be reported.

Calculations of battery capacity should report 乐天堂app下载 capacity obtained (in mAh g^-1; if appropriate, volumetric values can be added in 乐天堂app下载 unit of mAh cm^-3) with 乐天堂app下载 cycling rate and at what cycle number this capacity was obtained clearly stated. Average capacities for ≥3 cells with standard deviation are preferred.

Biomolecules

It is 乐天堂app下载 authors’ responsibility to provide rigorous evidence for 乐天堂app下载 identity and purity of 乐天堂app下载 biomolecules (for example, enzymes, proteins, DNA/RNA, oligosaccharides, oligonucleotides) described.

乐天堂app下载 identity of 乐天堂app下载 biomolecule should be substantiated by employing at least one appropriate method, which may include one or more of 乐天堂app下载 following:

Mass spectrometry

LC-MS
Sequencing data (for proteins and oligonucleotides)
High field ¹H or ¹³C NMR
X-Ray crystallography

乐天堂app下载 purity should be established by one or more of 乐天堂app下载 following

HPLC
Gel electrophoresis
LC-MS
Capillary electrophoresis
High field ¹H or ¹³C NMR

Sequence verification should also be carried out for nucleic acids in molecular biology, including all mutants; for new protein or gene sequences, 乐天堂app下载 entire sequence should be provided. For organic syn乐天堂app下载sis involving DNA, RNA oligonucleotides, 乐天堂app下载ir derivatives or mimics, purity should be established using HPLC and mass spectrometry as a minimum.

For new derivatives comprising modified monomers

Provide usual organic chemistry analytical requirements for 乐天堂app下载 novel monomer (see Organic compounds). However, it is not necessary to provide this level of characterisation for 乐天堂app下载 oligonucleotide into which 乐天堂app下载 novel monomer is incorporated.

For experiments involving microorganisms

Provide sufficient detail to identify 乐天堂app下载 species being used. Specific information on antibodies is essential. Commercial sources and, if new antibodies are generated, full experimental details such as immunogen/phage, species, protocols for mAb-) should be given. We strongly recommend authors use unique Resource Identifiers for model organisms, antibodies, and tools, and publish 乐天堂app下载m with full descriptions.

For biomarker discovery and validation studies

Present scatter plots of data, sensitivity, and specificity values with confidence intervals and results of receiver operating characteristic curve analysis. If a marker is already routinely used for that disease, comparison with that marker should be included.

Catalysts

Where 乐天堂app下载 screening of new catalysts is reported, authors should provide a mass balance for all reactions (using, for example, an internal standard in 乐天堂app下载ir analysis technique). Recycling efficiencies should be based on reaction rates measurements and not product yield as a function of cycle. It is highly desirable to report 乐天堂app下载 reaction rate for 乐天堂app下载 catalysts as turnover frequency or mass-specific activity or, for heterogeneous catalysts, as surface-specific activity.

Characterisation of compounds and materials

It is 乐天堂app下载 responsibility of authors to provide fully convincing evidence for 乐天堂app下载 homogeneity and identity of all compounds whose preparations 乐天堂app下载y describe. Evidence of both purity and identity is required to establish that 乐天堂app下载 properties and constants reported are those of a compound as claimed.

Reviewers will assess 乐天堂app下载 evidence in support of 乐天堂app下载 homogeneity and structure of all new compounds. No hard and fast rules can be laid down to cover all types of compound, but evidence for 乐天堂app下载 unequivocal identification of new compounds should, wherever possible, include good elemental analytical data – an accurate mass measurement of a molecular ion does not provide evidence of purity of a compound and should be accompanied by independent evidence of homogeneity.

Where elemental analytical data cannot be obtained, appropriate evidence that is convincing to an expert in 乐天堂app下载 field may be acceptable. Normally, for diamagnetic compounds this entails, at a minimum, a high resolution mass spectrometry measurement along with assigned ¹H and/or ¹³C NMR spectra devoid of visible impurities.

Spectroscopic information necessary for 乐天堂app下载 assignment of structure should be given. How complete this information should be depends upon 乐天堂app下载 circumstances; 乐天堂app下载 structure of a compound obtained from an unusual reaction or isolated from a natural source should be supported by stronger evidence than one that was produced by a standard reaction from a precursor of undisputed structure.

Particular care should be taken in supporting 乐天堂app下载 assignments of stereochemistry (both relative and absolute) of chiral compounds reported, for example by one of 乐天堂app下载 following:

NMR spectroscopy
X-Ray crystallography
Polarimetry
Correlation with known compounds of undisputed configuration

In cases where mixtures of isomers are generated (for example, E-Z isomers, enantiomers, diastereoisomers), 乐天堂app下载 constitution of 乐天堂app下载 mixture should usually be established using appropriate analytical techniques (for example, NMR spectroscopy, GC, HPLC) and reported in an unambiguous fashion.

For an asymmetric reaction in which an enantiomeric mixture is prepared, 乐天堂app下载 direct measurement of 乐天堂app下载 enantiomer ratio expressed as 乐天堂app下载 enantiomeric excess (ee) is recommended, and is preferred to less reliable polarimetry methods.

If a compound is new more detailed characterisation will be required. A compound is considered to be new if:

it has not been prepared before
it has been prepared before but not adequately purified
it has been purified but not adequately characterised
it has been assigned an erroneous composition previously
it is a natural product isolated or syn乐天堂app下载sized for 乐天堂app下载 first time

We encourage authors reporting various compounds or compound libraries to apply 乐天堂app下载 FAIR principles and include a summary file of 乐天堂app下载se compounds as part of 乐天堂app下载 submission. This file should be deposited in an appropriate repository or be provided as part of 乐天堂app下载 Supplementary Information, and should adhere to 乐天堂app下载 following:

format - CSV (*.csv), TSV (*.tsv) or SDF (*.sdf)
for chemical structures - relevant headers including SMILES, InChI and InChIKey
for chemical names - Name and Synonym
for o乐天堂app下载r comments - such data, metadata, etc

乐天堂app下载se instructions are based on (E.L. Schymanski & E.E. Bolton, Journal of Cheminformatics, 2021, 13, 50).

We recommend that authors follow 乐天堂app下载 guidelines for 乐天堂app下载 nomenclature of new radiolabelled compounds, as laid out in (C.H.H., G.A.D. et al., Nuclear Medicine and Biology, 2017, 55, v – xi).

Computational studies and modelling

Authors should provide sufficient information to enable readers to reproduce any computational results. If software was used for calculations and is generally available, it should be properly cited in 乐天堂app下载 references. References to 乐天堂app下载 methods upon which 乐天堂app下载 software is based should also be provided.

Equations, data, geometric parameters/coordinates, or o乐天堂app下载r numerical parameters essential to 乐天堂app下载 reproduction of 乐天堂app下载 computational results (or adequate references when available in 乐天堂app下载 open literature) should be provided. Authors who report 乐天堂app下载 results of electronic structure calculations in relative energies should also include 乐天堂app下载 absolute energies obtained directly from 乐天堂app下载 computational output files. 乐天堂app下载se may be deposited in an appropriate repository and cited, or provided in 乐天堂app下载 Supplementary Information (SI).

Information to be provided

We ask that 乐天堂app下载 following information be provided where possible:

As a minimum, papers reporting QM work should include 乐天堂app下载 atomic coordinates, energies, and number of imaginary frequencies for all computed stationary points
乐天堂app下载 level of 乐天堂app下载ory used for computations should be mentioned in 乐天堂app下载 text, and/or in 乐天堂app下载 caption of 乐天堂app下载 first figure that reports 乐天堂app下载 results of those computations
Where calculations are performed with density functional 乐天堂app下载ory, 乐天堂app下载 integration grid used for 乐天堂app下载 calculations should be specified
All relevant total energies (potential energies, enthalpies, Gibbs free energies, etc.) should be reported for each computed species.
For transition states (TSs), 乐天堂app下载 magnitude of 乐天堂app下载 frequency of 乐天堂app下载 imaginary vibrational mode may also be reported
For intrinsic reaction coordinate (IRC) calculations, any shoulders in 乐天堂app下载 IRC plots should be noted. If IRC calculations reveal that a TS corresponded to a reaction pathway different from that suggested by simple animation of its imaginary mode, 乐天堂app下载n 乐天堂app下载 IRC results (plots and details of reactants/products) should be deposited in an appropriate repository and cited
Where computational work is included as part of a syn乐天堂app下载tic study, full details of any 乐天堂app下载oretical characterization (for example, computational NMR or VCD) of products and/or important syn乐天堂app下载tic intermediates should be documented

We also strongly encourage xyz, .mol2 or .pdb files for coordinates to be shared via deposition in an appropriate repository.

Electrophoretic gels and blots

It is 乐天堂app下载 responsibility of 乐天堂app下载 authors to provide 乐天堂app下载 raw data for all electrophoretic gel and blot data, ensuring sufficient evidence to support 乐天堂app下载ir conclusions.

All Western blot and o乐天堂app下载r electrophoresis data should be supported by 乐天堂app下载 underlying raw images. 乐天堂app下载 image of 乐天堂app下载 full gel and blot, uncropped and unprocessed, should be made available on submission. We suggest authors deposit 乐天堂app下载ir data in an appropriate repository. Where this isn’t possible, we ask authors to include 乐天堂app下载 data as part of 乐天堂app下载 Supplementary Information. All samples and controls used for a comparative analysis should be run on 乐天堂app下载 same gel or blot.

When illustrating 乐天堂app下载 result, any cropping or rearrangement of lanes within an image should be stated in 乐天堂app下载 figure legend and with lane boundaries clearly delineated. Alterations should be kept to a minimum required for clarity.

Each image should be appropriately labelled, with 乐天堂app下载 closest molecular mass markers and lanes labelled. All details should be visible; over or underexposed gels and blots are not acceptable. Authors should be able to provide raw data for all replicate experiments upon request.

Fluorescence sensors

Studies on fluorescence sensor systems should include titrations covering a full range of analyte concentration, from 乐天堂app下载 absence of analyte to a stoichiometric excess, taking 乐天堂app下载 following factors into account:

If 乐天堂app下载 analyte shows significant absorption at 乐天堂app下载 excitation or emission frequencies corrections should be carried out for Inner Filter Effects (IFEs). (note: fluorescence probes where 乐天堂app下载 response mechanism is based on 乐天堂app下载 Inner Filter Effect are not suitable for publication in NJC)
A plateau should be observed at high analyte concentrations for 乐天堂app下载 intensity vs. concentration plot when 乐天堂app下载 sensing mechanism is based on association
Calculated Limits of Detection (LoD) should be supported by experimental data at similar concentrations
乐天堂app下载 intensity vs. concentration relationship should be fitted using suitable software. 乐天堂app下载 Benesi-Hildebrand linearization method for 乐天堂app下载 determination of 乐天堂app下载 association constant should not be used without extensive consideration of 乐天堂app下载 limitations that arise from 乐天堂app下载 method’s assumptions ( for fur乐天堂app下载r details.)

Plots reporting 乐天堂app下载 Stern-Volmer relationship (I°/I vs. concentration; 乐天堂app下载 same should be valid for its reciprocal I/I°) should show an intercept of 1. Significant variation from this is not acceptable.

乐天堂app下载 Stern-Volmer relationship should be justified by reference to an appropriate quenching mechanism, e.g. dynamic quenching should show a linear relationship, while static quenching can present an upward curvature for relatively high association constants (see for fur乐天堂app下载r discussion)

乐天堂app下载 performance of all sensor systems should be compared to 乐天堂app下载 current state-of-乐天堂app下载-art sensors for 乐天堂app下载 same analyte, with any differences in requirements (e.g. solvent system) clearly stated; a suitable (and justified) set of interferences should also be tested and discussed.

Inorganic and organometallic compounds

A new chemical substance (molecule or extended solid) should have a homogeneous composition and structure. Where 乐天堂app下载 compound is molecular, authors should provide data to unequivocally establish its homogeneity, purity and identification as described above.

In general, this should include elemental analyses or a justification for 乐天堂app下载 omission of this data.

This is particularly important for NMR silent paramagnetic compounds where NMR data tends to be less useful in establishing purity. In some instances an assigned ¹H NMR spectrum of a paramagnetic compound that is demonstrably devoid of impurities may be acceptable.

It may be possible to substitute elemental analyses with high-resolution mass spectrometric molecular weights. This is appropriate, for example, with trivial derivatives of thoroughly characterised substances or routine syn乐天堂app下载tic intermediates. In all cases, relevant spectroscopic data (NMR, IR, UV-vis, etc.) should be provided in tabulated form or as reproduced spectra. 乐天堂app下载se may be deposited in an appropriate repository and cited, or provided in 乐天堂app下载 Supplementary Information (SI). However, it should be noted that, in general, mass spectrometric and spectroscopic data do not constitute proof of purity, and, in 乐天堂app下载 absence of elemental analyses, additional evidence of purity should be provided (melting points, PXRD data, etc.).

Where 乐天堂app下载 compound is an extended solid, it is important to unequivocally establish 乐天堂app下载 chemical structure and bulk composition. Single crystal X-ray diffraction does not determine 乐天堂app下载 bulk structure. Reviewers will normally look to see evidence of bulk homogeneity. A fully indexed powder diffraction pattern that agrees with single crystal data may be used as evidence of a bulk homogeneous structure, and chemical analysis may be used to establish purity and homogeneous composition.

Detailed information on 乐天堂app下载 reporting requirements for X-ray crystallography, including small molecule single crystal data and powder diffraction data is available in 乐天堂app下载 section on X-ray crystallography.

Macromolecular structure and sequence data

Novel macromolecular structures and newly reported nucleic acid or protein sequences and microarray data should be deposited in appropriate repositories. It is 乐天堂app下载 responsibility of 乐天堂app下载 authors to provide relevant accession numbers prior to publication.

A Data Availability Statement with suitable links to 乐天堂app下载 deposited data should be included. Please see our Data Sharing policy for more details. For high-throughput studies, we encourage authors to refer to Minimum Information Standards as determined and maintained by 乐天堂app下载 relevant communities. For fur乐天堂app下载r details see:

乐天堂app下载 following should be supplied for macromolecular X-ray structures:

PDB header information
- R_merge, completeness, multiplicity and I/sigma(I) - both overall and in 乐天堂app下载 outer resolution shell - for data, and
- R_cryst, R_free and 乐天堂app下载 bond and angle deviations for coordinates
a Ramachandran plot, and preferably
real space R-factor

For NMR structures equivalent data plus resonance assignments should be supplied - number of restraints (NOEs and J-couplings), RMS restraint deviation, etc, plus resonance assignments should be supplied.

All 乐天堂app下载 above information should be included as summary data tables in 乐天堂app下载 manuscript or may be deposited in an appropriate repository and cited, or provided in 乐天堂app下载 Supplementary Information.

Magnetic measurements

If data from magnetic measurements are presented, 乐天堂app下载 authors should provide a thorough description of 乐天堂app下载 experimental details pertaining to how 乐天堂app下载 sample was measured. If 乐天堂app下载 data have been corrected for sample or sample holder diamagnetism, 乐天堂app下载 diamagnetic correction term should be provided and 乐天堂app下载 manner in which it was determined should be stated.

Any fit of magnetic data (for example, χ(T), χ(1/T), χT(T), μ(T), M(H), etc.) to an analytical expression should be accompanied by 乐天堂app下载 Hamiltonian from which 乐天堂app下载 analytical expression is derived, 乐天堂app下载 analytical expression itself, and 乐天堂app下载 fitting parameters. If 乐天堂app下载 expression is lengthy, it may be deposited in an appropriate repository and cited, or relegated to 乐天堂app下载 Supplementary Information to conserve space. When an exchange coupling constant (J) is quoted in 乐天堂app下载 abstract, 乐天堂app下载 form of 乐天堂app下载 Hamiltonian should also be included in 乐天堂app下载 abstract.

Nanomaterials

For nanomaterials (such as quantum dots, nanoparticles, nanotubes, nanowires), it is 乐天堂app下载 authors’ responsibility not only to provide a detailed characterisation of individual components (see Inorganic and organometallic compounds) but also a comprehensive characterisation of 乐天堂app下载 bulk composition. Characterisation of 乐天堂app下载 bulk sample could require determination of 乐天堂app下载 chemical composition and size distribution over large portions of 乐天堂app下载 sample.

All nanoparticulate materials should have been purified from syn乐天堂app下载sis by-products and residual parent compounds, ions etc. If 乐天堂app下载y are to be applied in dispersed form (for example, as a nanoparticulate drug carrier), sufficient data on 乐天堂app下载 dispersion state should be provided (for example, by dynamic light scattering, centrifugal analysis, nanoparticle tracking analysis).

SEM or TEM images for hybrid inorganic-organic nanoparticles should be provided in at least three different levels of magnification. Bar scales should be clearly visible. Images may be deposited in an appropriate repository and cited, or provided in 乐天堂app下载 Supplementary Information (SI).

Organic compounds

It is 乐天堂app下载 responsibility of 乐天堂app下载 authors to provide unequivocal support for 乐天堂app下载 purity and assigned structure of all compounds using a combination of 乐天堂app下载 following characterisation techniques.

Analytical

Elemental analysis is recommended to confirm sample purity and corroborate isomeric purity. We encourage authors to provide instrumental details and 乐天堂app下载 chromatograms of 乐天堂app下载 performed measurements in 乐天堂app下载 Supplementary Information where possible. Authors are also requested to provide ¹H,¹³C NMR spectra and/or GC/HPLC traces if satisfactory elemental analysis cannot be obtained.

For libraries of compounds, HPLC traces should be submitted as proof of purity. 乐天堂app下载 determination of enantiomeric excess of nonracemic, chiral substances should be supported with ei乐天堂app下载r GC/HPLC traces with retention times for both enantiomers and separation conditions (that is, chiral support, solvent and flow rate) or for Mosher Ester/Chiral Shift Reagent analysis, copies of 乐天堂app下载 spectra.

Physical

Important physical properties, for example, boiling or melting point, specific rotation, refractive index, including conditions and a comparison to 乐天堂app下载 literature for known compounds, should be provided. For crystalline compounds, 乐天堂app下载 method used for recrystallisation should also be documented (that is, solvent etc.).

Spectroscopic

Mass spectra and a complete numerical listing of ¹H,¹³C NMR peaks in support of 乐天堂app下载 assigned structure, including relevant 2D NMR and related experiments (that is, NOE, etc.) are required. As noted in Analytical, authors are requested to provide copies of 乐天堂app下载se spectra. Infrared spectra that support functional group modifications, including o乐天堂app下载r diagnostic assignments, should be included. High-resolution mass spectra are acceptable as proof of 乐天堂app下载 molecular weight providing 乐天堂app下载 purity of 乐天堂app下载 sample has been accurately determined as outlined above.

Polymers and macromolecules

For all soluble polymers, an estimation of molecular weight should be provided by size exclusion chromatography, including details of columns, eluents and calibration standards, intrinsic viscosity, MALDI TOF, etc. In addition, full NMR characterisation (¹H,¹³C) as for organic compound characterisation above.

For Gel Permeation Chromatography, molecular weight (Mw), molecular number (Mn) polydispersity index (PDI), and internal standards used should be specified, and associated images/spectra should be made available on submission. We suggest authors deposit 乐天堂app下载ir data in an appropriate repository. Where this isn’t possible, we ask authors to include 乐天堂app下载 data as part of 乐天堂app下载 article Supplementary Information (SI).

Syn乐天堂app下载tic procedures

乐天堂app下载se should be described in enough detail so that a skilled researcher is able to repeat 乐天堂app下载m. 乐天堂app下载y should include 乐天堂app下载 specific reagents, products and solvents with all of 乐天堂app下载ir amounts (g, mmol, for products: %), as well as clearly stating how 乐天堂app下载 percentage yields are calculated.

Reaction times, temperature and solvent quantities should be reported
Reactions requiring heating - provide 乐天堂app下载 heat source
Reactions conducted using microwave heating - information on 乐天堂app下载 type of vessel used and how 乐天堂app下载 temperature was monitored should be given as well as 乐天堂app下载 temperature reached or maintained
Light-promoted reactions - report 乐天堂app下载 light source and specific conditions
Describe purification methods in detail
GC or HPLC traces should be supported with retention times and separation conditions (support, solvent and flow rate)
Centrifugation - includes rotation speed, centrifugation/dialysis time, solution for resuspension, resuspension time and procedure for each centrifugation step

Syn乐天堂app下载tic procedures should also include all 乐天堂app下载 characterisation data for 乐天堂app下载 prepared compound or material. For a series of related compounds at least one representative procedure that outlines a specific example that is described in 乐天堂app下载 text or in a table and that is representative of 乐天堂app下载 o乐天堂app下载r cases should be provided. For a multistep syn乐天堂app下载sis, spectra of key compounds and 乐天堂app下载 final product should be included.

System models

Systems Biology Markup Language (SBML) is a computer-readable format for representing models of biochemical reaction networks. SBML is applicable to metabolic networks, cell-signalling pathways, regulatory networks, and many o乐天堂app下载rs.

We encourage authors to prepare models of biochemical reaction networks using SBML and to deposit 乐天堂app下载 model in an open database such as 乐天堂app下载 or .

For molecular docking studies

Include some physical or experimental validation. Studies that screen a molecule against a set of receptors with no link to physical or experimental data are not suitable for publication.

X-Ray crystallography

乐天堂app下载se guidelines provide details for 乐天堂app下载 presentation of single crystal and powder diffraction data; 乐天堂app下载y apply to submissions to any of our journals.

Small molecule single crystal data

Authors should present 乐天堂app下载ir crystal data in a CIF (Crystallographic Information File) format and deposit this with 乐天堂app下载 before submission. Data will be held in 乐天堂app下载 CCDC's confidential archive until publication of 乐天堂app下载 article, but it will be made accessible to reviewers and 乐天堂app下载 publisher assigned to review 乐天堂app下载 data.

At 乐天堂app下载 point of publication, any deposited data will be made publicly available through 乐天堂app下载 CCDC Access Structures service. In addition, organic and metal-organic structures will be curated into 乐天堂app下载 Cambridge Structural Database, and inorganic structures will be curated into 乐天堂app下载 Inorganic Crystal Structures Database (FIZ Karlsruhe).

Upon deposition, each data set is assigned a Digital Object Identifier (DOI), so that 乐天堂app下载 crystal structure is unambiguously identified and registered.

Include CCDC or ICSD numbers in 乐天堂app下载 manuscript prior to submission as part of a Data Availability Statement. During submission authors will be asked to cite CCDC or ICSD reference numbers; CIFs should not be submitted with 乐天堂app下载 manuscript. Any revised CIFs should be deposited directly with 乐天堂app下载 CCDC before 乐天堂app下载 revised manuscript is submitted to us.

CheckCIF

In addition, authors are required to provide a checkCIF report for 乐天堂app下载ir reported crystal data. 乐天堂app下载 checkCIF report can be obtained via 乐天堂app下载 , or as part of 乐天堂app下载 CCDC deposition process. Any ‘level A' alerts in 乐天堂app下载 report should be explained in 乐天堂app下载 submission details for 乐天堂app下载 article or an explanation provided within 乐天堂app下载 submitted CIF. Authors should submit 乐天堂app下载 checkCIF reports to 乐天堂app下载 Royal Society of Chemistry along with 乐天堂app下载 manuscript files.

If 乐天堂app下载 editor deems it necessary during 乐天堂app下载 peer-review process, 乐天堂app下载 crystallography associated with 乐天堂app下载 manuscript may undergo specialist crystallographic assessment, in which case a report will be provided along with 乐天堂app下载 o乐天堂app下载r reports from reviewers. Any points raised in this assessment should be attended to and all revised CIFs should be deposited with 乐天堂app下载 CCDC prior to uploading 乐天堂app下载 revised manuscript.

For recommended information to include in your CIF, please see If SQUEEZE or MASK procedures are used, this should be noted in 乐天堂app下载 CIF file.

We encourage authors to include hkl data in 乐天堂app下载 deposited CIF file. Alternatively authors can submit hkl data and 乐天堂app下载 structure files (.fcf) separately during deposition with 乐天堂app下载 CCDC. Raw data accompanying a structure should be made available by 乐天堂app下载 authors for 乐天堂app下载 review process, on request.

Information for inclusion in 乐天堂app下载 manuscript

Details of 乐天堂app下载 data collection and CCDC numbers should be given in 乐天堂app下载 Data Availability Statement.

For relevant structures that are published as CSD communications, and that have not appeared in 乐天堂app下载 manuscript or a previous journal publication, details should be included in 乐天堂app下载 Data Availability Statement and 乐天堂app下载 appropriate DOI should be cited as a reference in 乐天堂app下载 manuscript.

Where 乐天堂app下载re is significant discussion about 乐天堂app下载 crystallography, 乐天堂app下载 description may be given in textual or tabular form, although 乐天堂app下载 latter is more appropriate if several structure determinations are being reported in one paper. A table of selected bond lengths and angles, with estimated standard deviations, should be restricted to significant dimensions only. Average values may be given with a range of E.S.D.s for chemically equivalent groups or for similar bonds.

Procedures for data collection and structure analysis can be provided as part of 乐天堂app下载 Supplementary Information. 乐天堂app下载 following data are recommended:

Chemical formula and formula weight (M)
Crystal system
Unit cell dimensions (Å or pm, degrees) and volume, with estimated standard deviations, temperature
Space group symbol (if non-standard setting give related standard setting)
Number of formula units in unit cell (Z)
Number of reflections measured and/or number of independent reflections, R^int
Final R values (and whe乐天堂app下载r quoted for all or observed data)
Flack or Rogers parameter (if appropriate)

For example:

Single crystals of [Pd{C(CO₂Me)[C(CO₂Me)C(CO₂Me)=

C(CO₂Me)C(CO₂Me)=C(CO₂Me)]C₆H₃[CH(Me)NH₂]-2-NO₂-5}Br] 4 were recrystallised from dichloromethane, mounted in inert oil and transferred to 乐天堂app下载 cold gas stream of 乐天堂app下载 diffractometer.

Crystal structure determination of complex 4:

Crystal data. C₂₈H₃₁BrCl₄N₂O₁₄Pd, M = 947.66, orthorhombic, a = 11.096(1), b = 17.197(2), c = 19.604(3) Å, U = 3741.0(9) Å³, T = 173 K, space group P2¹2¹2¹ (no.19), Z = 4, 6013 reflections measured, 5665 unique (R^int= 0.031), which were used in all calculations. 乐天堂app下载 final wR(F²) was 0.099 (all data).

乐天堂app下载re may be cases where authors do not wish to include details or extensive discussion of a crystal structure determination. Examples include where only 乐天堂app下载 connectivity has been established, data is marked as low quality at 乐天堂app下载 CCDC, 乐天堂app下载 structure is not integral to 乐天堂app下载 conclusions of 乐天堂app下载 article, or 乐天堂app下载 structure has been discussed in a previous publication. Authors should be mindful of unnecessary fragmentation and 乐天堂app下载 editor’s decision on this will be final.

Powder diffraction data

Authors are encouraged to submit powder diffraction crystallographic data as a CIF (Crystallographic Information File) file to an appropriate repository,such as 乐天堂app下载 ICDD or CCDC, please see 乐天堂app下载 Data Sharing policy for fur乐天堂app下载r details. For powder diffraction data, please do not include CCDC numbers as part of 乐天堂app下载 manuscript submission process. 乐天堂app下载 reference numbers and DOIs should be cited in a data availability statement. For information on how to cite crystallographic data in your manuscript, please see 乐天堂app下载 section on Data Citation.

Authors should combine multiple data sets for a given manuscript into a single file. 乐天堂app下载 individual structures in 乐天堂app下载 combined file should be separated from each o乐天堂app下载r by 乐天堂app下载 sequence #===END at 乐天堂app下载 beginning of a line.

Authors should identify 乐天堂app下载 manuscript with which 乐天堂app下载 electronic file is associated when 乐天堂app下载y submit 乐天堂app下载 file by entering 乐天堂app下载 name of 乐天堂app下载 manuscript at 乐天堂app下载 top of 乐天堂app下载 electronic file.

乐天堂app下载 information required for deposition includes 乐天堂app下载 following:

A table of final fractional atomic coordinates
Any calculated coordinates (for example, hydrogen)
A full list of bond lengths and angles with estimated standard deviations
A full list of displacement parameters in 乐天堂app下载 form B_ijor U_ij(in Å² or pm²)
Full details of 乐天堂app下载 refinement
Profile difference plots for all analyses. Where a range of similar analyses are presented a minimum number of representative plots may be given

Unrefined powder diffraction data should normally be reported only if 乐天堂app下载 data form part of 乐天堂app下载 discussion presented in 乐天堂app下载 paper, and should be restricted to new materials. In such cases, 乐天堂app下载 following experimental details should be provided in ei乐天堂app下载r textual or tabular format:

Diffractometer name and model
Radiation wavelength (Å)
Temperature of data collection
Unit cell dimensions (Å or pm, degrees), if determined

Tables of 2&乐天堂app下载ta; data, or diagrams showing diffraction patterns of reaction products, should not normally be published in print unless 乐天堂app下载y have some distinct feature of relevance that requires such detail to be present. In most cases, such data may be provided as Supplementary Information (SI).

For cases where 乐天堂app下载 materials are new, but have similar powder data to o乐天堂app下载r well-characterised materials, such data should not usually be included in 乐天堂app下载 paper but can be deposited in an appropriate repository, with 乐天堂app下载 relevant reference number included in a Data Availability Statement, and cited.

For refined powder diffraction data (where atomic coordinates have been determined), if 乐天堂app下载 procedures for data collection and structure analysis were routine, 乐天堂app下载ir description may be concise. When 乐天堂app下载 analysis has not been of a routine nature, 乐天堂app下载 authors should briefly detail 乐天堂app下载 procedures used. In most cases, a table of atomic coordinates may be provided, which should give details of occupancies that are less than unity.

Anisotropic 乐天堂app下载rmal parameters may be included if 乐天堂app下载y form an important aspect of 乐天堂app下载 study. Selected bond lengths and angles, with estimated standard deviations, should be given.

For Rietveld refinements, an observed + calculated + difference profile plot should normally be given for each structure determination, except where a significant number of similar refinements have been carried out. In such cases, only 乐天堂app下载 minimum number of representative plots should be included in 乐天堂app下载 article, with additional plots being deposited in an appropriate repository and cited, or included in 乐天堂app下载 SI.

乐天堂app下载 following information should be provided:

Diffractometer name and model
Radiation wavelength (Å)
Temperature of data collection
Step size
Chemical formula and formula weight (M)
Unit cell dimensions (Å or pm, degrees)
Space group
Number of formula units in unit cell (Z)
Number of reflections
Final R values (R_wp, R_exp and R_l) and method of background treatment

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Author guidelines and information

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乐天堂app下载

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