Instructions to Authors

General Points

Manuscripts should be prepared carefully according to the The American Chemical Society’s ACS Style Guide: A Manual for Authors and Editors, 2nd ed. American Chemical Society, Washington, D.C., 1997. The most important rule of good style is to be consistent throughout a manuscript. Manuscripts accepted for publication must conform strictly to these style guidelines, and the editor reserves the right to make appropriate changes. If a manuscript is not in suitably usable condition, the editor reserves the right to postpone or refuse publication or request retyping.

Manuscripts should be in their final form when they are submitted, so that proofs require only correction of typographical errors. All parts of the manuscript (except figures) should be double-spaced throughout and should be in a word-processing file.

Sections of the manuscript

Manuscripts should be subdivided into the following sequence of sections, as applicable:

• Title page
• Abstract
• Keywords
• Introduction
• Experimental
• Apparatus
• Methods
• Results
• Discussion
• Conclusion
• Funding
• Acknowledgements
• References
• Tables
• Legends to figures
• Figures (if not in a graphic-type file like PDF, tif, eps, etc.)
• Supplementary data

The text should describe the equipment and method(s) in sufficient detail to permit duplication of the results.

Language

Manuscripts must be clearly and concisely written in English. The Editors reserve the right to reject without review those that cannot adequately be assessed because of a poor standard of English. Authors whose first language is not English are encouraged to have their manuscript checked by a native English speaker. If you have difficulty with this you can obtain further help and information here.

Title

No longer than 10 words; also to include country where research undertaken in title (if relevant).

Key words

Please include a minimum of two words “key words” to aid literature searching, and a maximum of five.

Abstracts

The second page of every manuscript must contain only the Abstract, which should not exceed 200 words. The Abstract should be comprehensible to readers before they have read the paper, and abbreviations and reference citations should be avoided. It is essential that the Abstract clearly states the biological importance of the work described in the paper.

Word count

Manuscript length not to exceed 7000 words, allowing approximately:

• 3000 words for body of text
• 200 words for abstract
• 1000 words for references
• Total of 3 tables or figures (all tables and figures will be deemed to represent approximately 500 words each, due to the space required if manuscript is published).

Variations can be made to the length of these individual sections but the total word count must not exceed 7000 words. Please state clearly on the manuscript the breakdown of the total word count; over-length articles will not be considered.

Tables

Tables should be typed on separate sheets and numbered consecutively with with numbers (i.e., Table 1, Table 2, etc). Tables should be self-explanatory and include a brief descriptive title. Tables can include note(s) that appear below the table. Note(s) usually include full definitions of abbreviations that appear in the table. Footnotes are also acceptable and are indicated by lowercase letters. But footnotes should not include extensive experimental detail. Tables must be called out in the text.

Correspondence

The Editorial Office will correspond directly with authors on the acceptability of their papers.

Unique submissions

Authors may not submit manuscripts that are under consideration for publication elsewhere.

Online submission

Manuscripts must be submitted online via the online submission system http://mc.manuscriptcentral.com/jat. Please see further submission details below.

Preparing Documents for Submission

• Enter text in the style and order of the Journal (see "References" section below).
• Insert figure captions and tables at the end of the file.
• Save any tables, diagrams, figures, graphs or illustrations generated electronically as separate files and not embedded into the text file. Tables must be in editable format (e.g. Excel). Figures can be in editable or image format.
• Type headings in the style of the Journal.
• Where possible use Times for the text font and Symbol for the Greek and special characters. Please use the word processing formatting features to indicate Bold, Italic, Greek, Math, Superscript and Subscript characters.

Once your manuscript is ready for submission, please follow the online submission instructions here.

Abbreviations and Units

Any word you intend to abbreviate should be spelled out at first occurrence. The first spelled out occurrence should be followed by the abbreviation in parenthesis. Standard units of measurement may be used without definition in the body of the paper. The international system of units (IUPAC) is the preferred system for expressing measurements.

Figure Submission

Images on disk can be accepted in Adobe PhotoShop compatible formats. Images should be saved in TIFF format. Please be aware that the figure requirements for initial online submission (peer review) and for reproduction in the journal are now the same. Authors should now supply final high-resolution .tif or .eps files for reproduction in the journal at the time of submission. Figure legends should be typed separately from the figures and placed in the main text document.

These should be submitted in the desired final printed size so that reduction can be avoided. Ideally figures should fit either a single or a double column. Images should be of sufficiently high quality with respect to detail, contrast, and fineness of grain to withstand the inevitable loss of contrast and detail inherent in the printing process. Image resolution should be a minimum of 300 dpi.

All supplementary figures and supplementary figure legends must be separate from the main document file.

Color Figures

The cost of printing color figures is £350/US$600/€525 per figure. Please submit figures in color for print only if you agree to the color charge. Black & white figures may not be substituted for color figures after a manuscript has been reviewed and accepted. Authors of accepted manuscripts containing color figures in print will be obligated to pay the color figure charges. Authors ordering offprints of articles that contain color figures will incur an additional charge for color reproduction. If you ticked the color charge approval box in ScholarOne Manuscripts, the online submission site for the journal, you will incur color figure charges. Orders from the UK will be subject to the current UK VAT charge. For orders from elsewhere in the EU, you or your institution should account for VAT by way of a reverse charge. Please provide us with your or your institution’s VAT number.

Alternatively, the option of colour online-only and black and white figures in print is available for no charge- please confirm if you would like this option.

Supplementary Data

Supporting material that is not essential for inclusion in the full text of the manuscript, but would nevertheless benefit the reader, can be made available by the publisher as online-only content, linked to the online manuscript. The material should not be essential to understanding the conclusions of the paper, but should contain data that is additional or complementary and directly relevant to the article content. Such information might include more detailed methods, extended data sets/data analysis, or additional figures (including color). It is standard practice for appendices to be made available online-only as supplementary material. All text and figures must be provided in separate files from the manuscript files labeled as supplementary material in suitable electronic formats (instructions for the preparation of supplementary material can be viewed here).

All material to be considered as supplementary material must be submitted at the same time as the main manuscript for peer review. It cannot be altered or replaced after the paper has been accepted for publication. Please indicate clearly the material intended as supplementary material upon submission. Also ensure that the supplementary material is referred to in the main manuscript where necessary.

Analytical Method Validation

All described analytical methods must be validated. The extent of validation experiments depends on the purpose and use of the methods. For newly developed methods to be used in routine case work, a full validation must be performed. For methods developed by modification of previously validated methods it may be sufficient to re-evaluate only such parameters expected to be affected by the modifications. For ad-hoc methods to be used in single-case studies or for analysis of rare analytes, it may be sufficient to use a reduced validation design [see F.T. Peters, O.H. Drummer, and F. Musshoff. Validation of new methods. Forensic Sci. Int. 165(2-3): 216–224 (2007)].

Qualitative methods

Validation of qualitative methods should address at least the following parameters: selectivity/specificity, limit of detection (LOD), processed sample stability, and for LC–MS(–MS) methods also address matrix effects. If regulatory cut-off values are in place, precision at the cut-off concentration should further be evaluated.

Quantitative methods

Validation of quantitative methods should include the following parameters: selectivity/specificity, LOD, limit of quantification (LOQ), calibration model/linearity, precision and accuracy (bias), and processed samples stability. For LC–MS(–MS) methods, experiments evaluating potential matrix effects must also be performed.

Methodology must utilize appropriate an internal standard(s) when applicable, preferably a stable-isotope-labeled internal standard.

For both qualitative and quantitative methods, it may be necessary to additionally determine recovery and freeze/thaw and long-term stability.

Specific recommendations for validation experiments

Selectivity/specificity

Absence of endogenous interference should be demonstrated by absence of interfering signals in at least 10 blank matrix samples from different origin. Absence from exogenous interferences should be demonstrated by checking the absence of interfering signals from blank samples fortified with compounds likely to occur in real samples (e.g., other drugs metabolites etc.). Alternatively, authentic samples containing potentially interfering drugs with their typical in vivo metabolite pattern may be used. When using stable-isotope-labeled internal standards, absence of interference from the internal standard should be demonstrated by analysis of at least one zero sample (blank sample + internal standard). Vice versa, it should be demonstrated that the analyte does not interfere with the internal standard detection by analyzing an internal standard free blank sample fortified with a high analyte concentration.

Calibration model/linearity

For evaluation of the calibration model, at least 5-6 non-zero concentration levels should be studied. More concentration levels should be used for non-linear models. The number of replicates per level should be sufficient to allow a reliable detection and elimination of outliers as well as a reliable assessment of variances over the calibration range (e.g. n=5 per level). A statistical model adequately describing the response function must be established. Linear models are preferable but especially for large calibration ranges non-linear models often better describe the concentration-response curve. Weighted regression models are generally more appropriate for calibration ranges spanning more than one order of magnitude.

Limit of detection

The limit of detection can either be evaluated based on the signal-to-noise ratio (S/N) or based on the standard deviation of the blank sample response (SDbl). S/N or the ratio of the analyte response to SDbl should be ≥ 3. It is important to note, that with methods for forensic analyses, it should be ensured that the required identification criteria are also fulfilled at the LOD.

Limit of quantification

The limit of quantification can either be evaluated based on S/N which should be ≥ 10 or based on acceptable accuracy and precision data of a quality control (QC) sample containing the analyte at a concentration close to the presumed LOQ. It is important to note that if the estimated LOQ is lower than the lower limit of the calibration range the latter automatically becomes the practical LOQ of the method.

Accuracy and precision

Accuracy and precision should be evaluated at least at two concentration levels, namely a low level within three times the LOQ and a high level near the upper limit of the calibration range. Preferably both parameters should further be evaluated at a level near the center of the calibration range. Accuracy is expressed as the percent deviation of the mean of a number of replicate QC sample analyses from the respective target concentration. Precision is expressed as the CV (%) of replicate QC measurements. Precision should be evaluated under optimum conditions with replicates being analyzed by the same person on the same day in a short period of time (repeatability or within-day precision,) and under conditions where replicates are analyzed at least on different days (intermediate precision or between-day precision). In all accuracy and precision experiments, at least 5 replicates should be evaluated per level. If the experiments are performed in a nested design with several replicates being analyzed on each of several occasions (days), they should be performed on at least 5 occasions. Also, when using a nested design, it is important to ensure that the precision components within and between occasions are correctly weighted [see J.S. Krouwer and R. Rabinowitz. How to improve estimates of imprecision. Clin. Chem. 30(2): 290-292 (1984)]. Precision data should be within 15% CV except near the LOQ where 20% may be acceptable. Accuracy results should be within ±15% of the

Matrix effects in LC–MS(–MS) methods

Studies on matrix effects (i.e., ion suppression or enhancement) must be performed for all LC–MS(–MS) methods. This can either be done by the post-column infusion approach or by the post-extraction addition approach. The latter is preferable in validation studies and performed at least at two concentration levels low and high relative to the calibration range. Due to the potential variability between matrix sources it is essential to use at least 5–6 blank matrix samples from different origin in these experiments. In postmortem work, it will usually be necessary to use even more different blank matrices to adequately take into account the additional variability due to decomposition processes. The variability of matrix effects between different sources of blank matrix should generally not exceed 15% CV, but larger variability may be acceptable if stable-isotope-labeled analogues are used as internal standards, that effectively compensate for variability of matrix effects.

Recovery

Recovery should be evaluated at least at two concentration levels, namely low and high relative to the calibration range. Preferably different sources of blank matrix should be included in the recovery experiments. For estimation of recovery the peak areas of fortified samples (n ≥ 5) should be compared to those of neat standards corresponding to 100% recovery. It is important to note, that for LC–MS(–MS)-based methods the neat standards must be replaced by blank matrix extracts fortified with an appropriate amount of analyte after extraction in order compensate for matrix effects.

Stability

Experiments on freeze/thaw stability and long-term stability are generally not necessary if such stability data are available in the literature. If such data are not available, stability can be tested by comparing quantitative results of ≥ 5 replicates of untreated (e.g., freshly fortified samples) with those obtained for ≥ 5 replicates of the same samples after treatment, i.e. repeated freezing and thawing or long-term storage. The stability of processed samples which may depend on sample preparation should be evaluated for all newly developed methods. This can be achieved by comparing absolute peaks areas after repeatedly re-injecting prepared samples over a certain time interval. A significant decrease of peak areas over time indicates instability of processed samples.

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