Prev. Article Next Article Table of Contents

Article

Nonlinear Curve Fitting Using Spreadsheets

Citing Articles

Your current credentials do not allow retrieval of the full text.

Purchase the full-text

PDF/HTML,
figures/images,
references and tables,
(where available)

Juan O. Machuca-Herrera

J. Chem. Educ., 1997, 74 (4), p 448

DOI: 10.1021/ed074p448

Publication Date (Web): April 1, 1997

Section:

History, Education, and Documentation

Abstract

The use of spreadsheets in chemistry is common, mainly in analytical and physical chemistry, where they are used to calculate systems of linear equations, nonlinear equations using the iterative NewtonRaphson method, linear least squares regressions, etc. All these applications are well described in articles (15) and books (6, 7). Besides calculational facilities, commercial spreadsheets also have advanced numerical tools packages that allow sophisticated calculations in multivariate statistics, as well as linear and nonlinear optimizations, Fourier transforms, and much more. These packages often contain graphical facilities that allow 2D and 3D graphics of functions and discrete point sets. However, finding these tools is not easy, because they are usually not readily apparent from the documentation accompanying the programs.

The goal of this article is to emphasize the capabilities of spreadsheets in solving specific problems common in chemistry, such as nonlinear curve fitting. Nonlinear least squares fitting is used, for example, in deconvolutions of overlapping bands in vibrational or electronic spectra and in analysis of chemical kinetics. Frequently, fits of nonlinear equations are done using the GaussNewton or Marquardt methods (810). However in this work we use the quasi-Newton method (11).

Keywords (Audience):

Second-Year Undergraduate

Keywords (Feature):

Computer Bulletin Board

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Chemometrics

View: Hi-Res PDF | PDF w/ Links

Citing Articles

View all 15 citing articles

Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.

This article has been cited by 15 ACS Journal articles (5 most recent appear below).

Design of an Excel Spreadsheet To Estimate Rate Constants, Determine Associated Errors, and Choose Curve's Extent
Ruben Elvas-Leitão , Luís Moreira and Filomena Martins
Journal of Chemical Education2006 83 (12), 1879
- Design of an Excel Spreadsheet To Estimate Rate Constants, Determine Associated Errors, and Choose Curve's Extent
  Ruben Elvas-Leitão , Luís Moreira and Filomena Martins
  Journal of Chemical Education2006 83 (12), 1879
  In this article we wish to present a new Microsoft Excel spreadsheet design that enables a prompt calculation of rate constant values (k) and associated errors and also addresses less common features such as the choice of experimental curve's extent. The ...
  Abstract | Hi-Res PDF | PDF w/ Links
Using a CBL Unit, a Temperature Sensor, and a Graphing Calculator To Model the Kinetics of Consecutive First-Order Reactions as Safe In-Class Demonstrations
José E. Cortés-Figueroa , Deborah A. Moore-Russo , Michael J. Schuman
Journal of Chemical Education2006 83 (1), 64
- Using a CBL Unit, a Temperature Sensor, and a Graphing Calculator To Model the Kinetics of Consecutive First-Order Reactions as Safe In-Class Demonstrations
  José E. Cortés-Figueroa , Deborah A. Moore-Russo , Michael J. Schuman
  Journal of Chemical Education2006 83 (1), 64
  A Calculator-Based Laboratory (CBL), a graphing calculator, and the cooling and heating (or heating and cooling) of water are used to model the behavior of consecutive (and biphasic) first-order reactions as safe in-class demonstrations. By measuring the ...
  Abstract | Hi-Res PDF | PDF w/ Links
Supramolecular Recognition and Structural Elucidation of Inclusion Complexes of an Achiral Carbene Precursor in β- and Permethylated β-Cyclodextrin
Jean-Luc Mieusset, Daniel Krois, Mirjana Pacar, Lothar Brecker, Gerald Giester, and Udo H. Brinker
Organic Letters2004 6 (12), 1967-1970
- Supramolecular Recognition and Structural Elucidation of Inclusion Complexes of an Achiral Carbene Precursor in β- and Permethylated β-Cyclodextrin
  Jean-Luc Mieusset, Daniel Krois, Mirjana Pacar, Lothar Brecker, Gerald Giester, and Udo H. Brinker
  Organic Letters2004 6 (12), 1967-1970
  Inclusion of achiral carbene precursor endo-8-azibicyclo[3.2.1]octan-3-ol (1) in chiral -cyclodextrin (7-Cy) and tri-O-methyl--cyclodextrin (TRIMEB) leads to 1:1 complexes 1@7-Cy and 1@TRIMEB, respectively. The combined methods of induced circular ...
  Abstract | Full Text HTML | Hi-Res PDF
Kinetics and Mechanism of Bromate−Bromide Reaction Catalyzed by Acetate
Carlos Eduardo S. Côrtes and Roberto B. Faria
Inorganic Chemistry2004 43 (4), 1395-1402
- Kinetics and Mechanism of Bromate−Bromide Reaction Catalyzed by Acetate
  Carlos Eduardo S. Côrtes and Roberto B. Faria
  Inorganic Chemistry2004 43 (4), 1395-1402
  A six term rate law, = k1[BrO3-][Br-][H+]2 + k2[BrO3-][Br-]2[H+]2 + k3[BrO3-][H+]2[acetate]2 + k4[BrO3-][Br-]2[H+]2[acetate] + k5[BrO3-][Br-][H+]3[acetate]2 + k6[BrO3-][Br-][H+]2[acetate], was found for the bromatebromide reaction, BrO3- + 5Br- + 6H+ ...
  Abstract | Full Text HTML | Hi-Res PDF
A Global Least-Squares Fit for Absolute Zero
Carl Salter
Journal of Chemical Education2003 80 (9), 1033
- A Global Least-Squares Fit for Absolute Zero
  Carl Salter
  Journal of Chemical Education2003 80 (9), 1033
  A simple, nonlinear least-squares method is described that permits gas thermometry data to be fitted directly to absolute zero. This nonlinear method can be implemented using Solver in Excel, and unlike other linear methods previously reported, it is ...
  Abstract | Hi-Res PDF | PDF w/ Links