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ElementalAnalysis.pl - Perform elemental analysis using specified formulas
ElementalAnalysis.pl Formula(s)...
ElementalAnalysis.pl [-h, --help] [-m, --mode All | "ElementalAnalysis, [MolecularWeight, ExactMass]"] [--outdelim comma | tab | semicolon] [--output STDOUT | File] [--outputstyle FormulaBlock | FormulaRows] [-o, --overwrite] [--precision number] [-q, --quote yes | no] [-r, --root rootname] [-v --valuelabels [Name, Label, [Name, Label,...]] [-w, --workingdir dirname] Formula(s)...
Perform elemental analysis using molecular formula(s) specified on the command line.
In addition to straightforward molecular formulas - H2O, HCl, C3H7O2N - other supported variations are: Ca3(PO4)2, [PCl4]+, [Fe(CN)6]4-, C37H42N2O6+2, Na2CO3.10H2O, 8H2S.46H2O, and so on. Charges are simply ignored. Isotope symbols in formulas specification, including D and T, are not supported.
Formulas is a space delimited list of molecular formulas to use for elemental analysis.
Input value format is: Formula1 [Formula2 Formula3...]. Default: H2O. Examples:
Print this help message.
In this mode, the specified formulas are considered valid and initial formula validation check is skipped.
Specify what values to calculate using molecular formulas specified on command line: calculate all supported values or specify a comma delimited list of values. Possible values: All | "ElementalAnalysis, [MolecularWeight, ExactMass]". Default: All.
Output text file delimiter. Possible values: comma, tab, or semicolon Default value: comma.
List information at STDOUT or write it to a file. Possible values: STDOUT or File. Default: STDOUT. -r, --root option is used to generate output file name.
Specify how to list calculated values: add a new line for each property and present it as a block for each formula; or include all properties in one line and show it as a single line.
Possible values: FormulaBlock | FormulaRows. Default: FormulaBlock
An example for FormulaBlock output style:
An example for FormulaRows output style:
Overwrite existing files.
Precision for listing numerical values. Default: up to 4 decimal places. Valid values: positive integers.
New text file name is generated using the root: <Root>.<Ext>. File name is only used during File value of -o, --output option.
Default file name: FormulsElementalAnalysis.<Ext>. The csv, and tsv <Ext> values are used for comma/semicolon, and tab delimited text files respectively.
Specify labels to use for calculated values. In general, it's a comma delimited list of value name and column label pairs. Supported value names: ElementalAnalysis, MolecularWeight, and ExactMass. Default labels: ElementalAnalysis, MolecularWeight, and ExactMass.
Location of working directory. Default: current directory.
To perform elemental analysis, calculate molecular weight and exact mass for H2O, type:
To perform elemental analysis, calculate molecular weight and exact mass for Ca3(PO4)2 and [PCl4]+, type:
To perform elemental analysis, use label analysis for calculated data, and generate a new CSV file ElementalAnalysis.csv for H2O and H2O2, type:
To calculate molecular weight and exact mass with four decimal precision and generate a new CSV file WeightAndMass.csv with data rows for H2O and H2O2, type:
ElementalAnalysisSDFiles.pl, ElementalAnalysisTextFiles.pl
Copyright (C) 2024 Manish Sud. All rights reserved.
This file is part of MayaChemTools.
MayaChemTools is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.
